============================================================================

"Dehydration dynamics of analcime by in situ synchrotron powder diffraction"

by Cruciani, G. and Gualtieri, A.

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Table 4. Positional and thermal parameters for analcime at all temperatures

============================================================================

Analcime 25_ C

Chi**2 = 3.0 Rwp = 0.052 Rp = 0.037 RF**2 = 0.057

Lattice constants are

a = 13.72950(26) b = A c = 13.7036(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2583.1157( 0.1043)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124288 0.160837 0.414158 3.78 1 32 SI 1 1.0000

T2 0.161876 0.411878 0.125000 3.89 2(110) 16 SI 2 1.0000

O1 0.098948 0.373451 0.218760 2.42 1 32 O 3 1.0000

O2 0.221867 0.112027 0.362691 5.50 1 32 O 4 1.0000

O3 0.358155 0.217968 0.105225 3.78 1 32 O 5 1.0000

Na1 0.134251 0.000000 0.250000 8.30 2(100) 16 NA 6 0.8614

Na2 0.000000 0.250000 0.125000 8.30 222(001) 8 NA 7 0.2481

W1 0.116515 0.133485 0.125000 6.95 2(+-0) 16 O 8 1.0000

========================================================================================

Analcime ramp 90_ C

Chi**2 = 4.3 Rwp = 0.053 Rp = 0.037 RF**2 = 0.059

Lattice constants are

a = 13.72917(22) b = A c = 13.7027(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2582.8237( 0.1004)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124258 0.161254 0.413966 3.75 1 32 SI 1 1.0000

T2 0.161621 0.411623 0.125000 3.89 2(110) 16 SI 2 1.0000

O1 0.099457 0.373157 0.220033 2.52 1 32 O 3 1.0000

O2 0.221719 0.112450 0.362696 5.47 1 32 O 4 1.0000

O3 0.358762 0.216397 0.104755 3.75 1 32 O 5 1.0000

Na1 0.135569 0.000000 0.250000 7.06 2(100) 16 NA 6 0.8604

Na2 0.000000 0.250000 0.125000 8.30 222(001) 8 NA 7 0.2293

W1 0.115450 0.134550 0.125000 6.66 2(+-0) 16 O 8 1.0000

========================================================================================

Analcime ramp 110_ C

Chi**2 = 3.6 Rwp = 0.048 Rp = 0.033 RF**2 = 0.058

Lattice constants are

a = 13.72928(22) b = A c = 13.7029(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2582.9109( 0.1007)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123733 0.161009 0.413955 3.86 1 32 SI 1 1.0000

T2 0.161829 0.411831 0.125000 4.72 2(110) 16 SI 2 1.0000

O1 0.099202 0.374941 0.219363 3.47 1 32 O 3 1.0000

O2 0.221290 0.111378 0.363968 5.20 1 32 O 4 1.0000

O3 0.356569 0.217676 0.105949 3.32 1 32 O 5 1.0000

Na1 0.136092 0.000000 0.250000 7.96 2(100) 16 NA 6 0.8372

Na2 0.000000 0.250000 0.125000 7.96 222(001) 8 NA 7 0.2645

W1 0.113516 0.136484 0.125000 8.65 2(+-0) 16 O 8 1.0000

========================================================================================

Analcime ramp 131_ C

Chi**2 = 3.4 Rwp = 0.047 Rp = 0.033 RF**2 = 0.058

Lattice constants are

a = 13.73020(19) b = A c = 13.7001(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2582.7200( 0.0863)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123981 0.161751 0.412960 4.01 1 32 SI 1 1.0000

T2 0.162371 0.412373 0.125000 3.98 2(110) 16 SI 2 1.0000

O1 0.101777 0.373889 0.220167 3.08 1 32 O 3 1.0000

O2 0.222299 0.113110 0.365473 4.91 1 32 O 4 1.0000

O3 0.355795 0.217226 0.102827 3.89 1 32 O 5 1.0000

Na1 0.134310 0.000000 0.250000 7.34 2(100) 16 NA 6 0.8267

Na2 0.000000 0.250000 0.125000 7.34 222(001) 8 NA 7 0.1122

Na(II') 0.062812 0.112338 0.058292 7.34 1 32 NA 9 0.0471

W1 0.106020 0.143980 0.125000 8.16 2(+-0) 16 O 8 1.0000

========================================================================================

Analcime ramp 152_ C

Chi**2 = 3.3 Rwp = 0.047 Rp = 0.033 RF**2 = 0.056

Lattice constants are

a = 13.73032(18) b = A c = 13.6954(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2581.8752( 0.0817)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124754 0.162385 0.413219 4.01 1 32 SI 1 1.0000

T2 0.161645 0.411646 0.125000 3.98 2(110) 16 SI 2 1.0000

O1 0.100646 0.374864 0.220165 3.08 1 32 O 3 1.0000

O2 0.222344 0.112005 0.365823 4.91 1 32 O 4 1.0000

O3 0.356104 0.217289 0.105503 3.89 1 32 O 5 1.0000

Na1 0.133960 0.000000 0.250000 7.34 2(100) 16 NA 6 0.8168

Na2 0.000000 0.250000 0.125000 7.34 222(001) 8 NA 7 0.0915

Na21 0.079742 0.108162 0.063427 7.34 1 32 NA 9 0.0471

W1 0.107383 0.142617 0.125000 8.16 2(+-0) 16 O 8 0.8934

========================================================================================

Analcime ramp 173_ C

Chi**2 = 2.8 Rwp = 0.043 Rp = 0.031 RF**2 = 0.057

Lattice constants are

a = 13.72993(16) b = A c = 13.69096(32)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2580.8972( 0.0741)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124944 0.161954 0.413111 4.13 1 32 SI 1 1.0000

T2 0.161636 0.411638 0.125000 4.37 2(110) 16 SI 2 1.0000

O1 0.101446 0.375148 0.220835 3.38 1 32 O 3 1.0000

O2 0.221992 0.112185 0.364319 5.13 1 32 O 4 1.0000

O3 0.355144 0.216825 0.103991 4.27 1 32 O 5 1.0000

Na1 0.135585 0.000000 0.250000 8.11 2(100) 16 NA 6 0.8018

Na2 0.000000 0.250000 0.125000 8.11 222(001) 8 NA 7 0.1035

Na21 0.069206 0.138664 0.065100 8.11 1 32 NA 9 0.0615

W1 0.105559 0.144441 0.125000 10.21 2(+-0) 16 O 8 0.8098

========================================================================================

Analcime ramp 193_ C

Chi**2 = 2.9 Rwp = 0.044 Rp = 0.031 RF**2 = 0.057

Lattice constants are

a = 13.72807(16) b = A c = 13.68362(32)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2578.8142( 0.0724)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124498 0.162515 0.413615 4.13 1 32 SI 1 1.0000

T2 0.161949 0.411951 0.125000 4.37 2(110) 16 SI 2 1.0000

O1 0.102173 0.374675 0.220351 3.38 1 32 O 3 1.0000

O2 0.222109 0.110457 0.363725 5.13 1 32 O 4 1.0000

O3 0.358540 0.216633 0.106253 4.27 1 32 O 5 1.0000

Na1 0.135850 0.000000 0.250000 8.11 2(100) 16 NA 6 0.8233

Na2 0.000000 0.250000 0.125000 8.11 222(001) 8 NA 7 0.0597

Na21 0.056194 0.168446 0.060339 8.11 1 32 NA 9 0.0710

W1 0.108560 0.141440 0.125000 10.21 2(+-0) 16 O 8 0.7143

========================================================================================

Analcime ramp 214_ C

Chi**2 = 3.0 Rwp = 0.045 Rp = 0.032 RF**2 = 0.059

Lattice constants are

a = 13.72530(16) b = A c = 13.67545(32)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2576.2358( 0.0728)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124257 0.161065 0.413113 4.45 1 32 SI 1 1.0000

T2 0.163002 0.413004 0.125000 4.57 2(110) 16 SI 2 1.0000

O1 0.101481 0.375786 0.219768 4.15 1 32 O 3 1.0000

O2 0.220154 0.107983 0.362346 4.76 1 32 O 4 1.0000

O3 0.357315 0.219073 0.106402 5.06 1 32 O 5 1.0000

Na1 0.128602 0.000000 0.250000 8.78 2(100) 16 NA 6 0.7918

Na2 0.000000 0.250000 0.125000 8.78 222(001) 8 NA 7 0.0437

Na21 0.054681 0.186609 0.083446 8.78 1 32 NA 9 0.0696

W1 0.107795 0.142205 0.125000 11.53 2(+-0) 16 O 8 0.6096

========================================================================================

Analcime ramp 234_ C

Chi**2 = 3.3 Rwp = 0.047 Rp = 0.033 RF**2 = 0.059

Lattice constants are

a = 13.71973(16) b = A c = 13.66446(33)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2572.0740( 0.0757)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123193 0.160912 0.413313 4.45 1 32 SI 1 1.0000

T2 0.163815 0.413817 0.125000 4.57 2(110) 16 SI 2 1.0000

O1 0.103565 0.376778 0.220415 4.15 1 32 O 3 1.0000

O2 0.219604 0.107481 0.362716 4.76 1 32 O 4 1.0000

O3 0.359309 0.218424 0.106199 5.06 1 32 O 5 1.0000

Na1 0.131009 0.000000 0.250000 8.78 2(100) 16 NA 6 0.7914

Na2 0.000000 0.250000 0.121884 12.50 2(001) 16 NA 7 0.0202

Na21 0.059046 0.197542 0.079519 8.78 1 32 NA 9 0.1052

W1 0.110347 0.139653 0.125000 11.53 2(+-0) 16 O 8 0.4830

========================================================================================

Analcime ramp 255_ C

Chi**2 = 3.7 Rwp = 0.050 Rp = 0.036 RF**2 = 0.064

Lattice constants are

a = 13.71384(18) b = A c = 13.6537(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2567.8477( 0.0820)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123528 0.160024 0.413323 4.70 1 32 SI 1 1.0000

T2 0.164761 0.414763 0.125000 4.82 2(110) 16 SI 2 1.0000

O1 0.103128 0.377025 0.219695 4.70 1 32 O 3 1.0000

O2 0.219186 0.107137 0.360481 5.29 1 32 O 4 1.0000

O3 0.359138 0.220404 0.104668 5.89 1 32 O 5 1.0000

Na1 0.125361 0.000000 0.250000 9.95 2(100) 16 NA 6 0.7737

Na21 0.064225 0.186316 0.087036 9.95 1 32 NA 8 0.1088

W1 0.109218 0.140782 0.125000 13.04 2(+-0) 16 O 7 0.3365

========================================================================================

Analcime ramp 276_ C

Chi**2 = 4.2 Rwp = 0.053 Rp = 0.036 RF**2 = 0.072

Lattice constants are

a = 13.70663(19) b = A c = 13.6432(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2563.1680( 0.0893)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123751 0.160820 0.413683 4.98 1 32 SI 1 1.0000

T2 0.164486 0.414488 0.125000 5.21 2(110) 16 SI 2 1.0000

O1 0.102924 0.377953 0.220145 4.54 1 32 O 3 1.0000

O2 0.219164 0.107101 0.360713 5.99 1 32 O 4 1.0000

O3 0.358217 0.219386 0.105928 5.90 1 32 O 5 1.0000

Na1 0.128452 0.000000 0.250000 12.41 2(100) 16 NA 6 0.7955

Na21 0.063600 0.197152 0.073875 12.41 1 32 NA 8 0.1034

W1 0.101622 0.148378 0.125000 10.83 2(+-0) 16 O 7 0.2979

========================================================================================

Analcime ramp 297_ C

Chi**2 = 5.0 Rwp = 0.058 Rp = 0.039 RF**2 = 0.073

Lattice constants are

a = 13.69700(21) b = A c = 13.6301(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2557.1118( 0.0974)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124246 0.160697 0.413486 4.98 1 32 SI 1 1.0000

T2 0.165025 0.415027 0.125000 5.21 2(110) 16 SI 2 1.0000

O1 0.104672 0.378426 0.220307 4.54 1 32 O 3 1.0000

O2 0.218709 0.106114 0.359352 5.99 1 32 O 4 1.0000

O3 0.360628 0.219939 0.106032 5.90 1 32 O 5 1.0000

Na1 0.123201 0.000000 0.250000 12.41 2(100) 16 NA 6 0.7849

Na21 0.067804 0.194519 0.053947 12.41 1 32 NA 8 0.0942

W1 0.093944 0.156056 0.125000 10.83 2(+-0) 16 O 7 0.2701

========================================================================================

Analcime ramp 317_ C

Chi**2 = 4.9 Rwp = 0.058 Rp = 0.039 RF**2 = 0.083

Lattice constants are

a = 13.68774(22) b = A c = 13.6191(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2551.6045( 0.1034)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123695 0.158695 0.413301 5.63 1 32 SI 1 1.0000

T2 0.166256 0.416258 0.125000 5.21 2(110) 16 SI 2 1.0000

O1 0.103586 0.379288 0.219154 5.69 1 32 O 3 1.0000

O2 0.218113 0.107611 0.355920 6.53 1 32 O 4 1.0000

O3 0.358347 0.221096 0.104442 7.52 1 32 O 5 1.0000

Na11 0.122624 0.020965 0.228459 7.65 1 32 NA 6 0.3844

Na21 0.084726 0.259259 0.000777 7.65 1 32 NA 7 0.0773

W1 0.082951 0.167049 0.125000 9.88 2(+-0) 16 O 8 0.2593

========================================================================================

Analcime ramp 338_ C

Chi**2 = 5.3 Rwp = 0.060 Rp = 0.040 RF**2 = 0.080

Lattice constants are

a = 13.67978(23) b = A c = 13.6091(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2546.7490( 0.1069)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123189 0.159181 0.412974 5.58 1 32 SI 1 1.0000

T2 0.166112 0.416114 0.125000 5.75 2(110) 16 SI 2 1.0000

O1 0.104706 0.377413 0.219353 5.68 1 32 O 3 1.0000

O2 0.218012 0.104617 0.357464 7.04 1 32 O 4 1.0000

O3 0.359493 0.222506 0.103124 7.84 1 32 O 5 1.0000

Na11 0.111441 0.023208 0.223872 7.14 1 32 NA 6 0.3819

Na21 0.074410 0.206573 0.042220 7.14 1 32 NA 7 0.0648

W1 0.086117 0.163883 0.125000 8.82 2(+-0) 16 O 8 0.1260

========================================================================================

Analcime ramp 359_ C

Chi**2 = 5.5 Rwp = 0.062 Rp = 0.041 RF**2 = 0.083

Lattice constants are

a = 13.67173(24) b = A c = 13.5997(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2542.0059( 0.1114)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123503 0.159249 0.413412 5.84 1 32 SI 1 1.0000

T2 0.165705 0.415707 0.125000 6.06 2(110) 16 SI 2 1.0000

O1 0.103577 0.377302 0.219684 5.90 1 32 O 3 1.0000

O2 0.218340 0.106517 0.355785 6.76 1 32 O 4 1.0000

O3 0.361268 0.221359 0.104062 7.88 1 32 O 5 1.0000

Na11 0.116670 0.019721 0.225042 7.96 1 32 NA 6 0.3512

Na21 0.060242 0.217792 0.024746 7.96 1 32 NA 7 0.0402

Na12 0.184726 0.182256 0.057268 7.91 1 32 NA 8 0.0628

W1 0.085094 0.164906 0.125000 6.64 2(+-0) 16 O 9 0.1104

========================================================================================

Analcime ramp 379_ C

Chi**2 = 5.1 Rwp = 0.059 Rp = 0.040 RF**2 = 0.080

Lattice constants are

a = 13.66599(24) b = A c = 13.5948(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2538.9470( 0.1108)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.122976 0.160322 0.413554 5.92 1 32 SI 1 1.0000

T2 0.165664 0.415666 0.125000 5.79 2(110) 16 SI 2 1.0000

O1 0.104777 0.374619 0.218968 6.08 1 32 O 3 1.0000

O2 0.218717 0.107378 0.356103 7.14 1 32 O 4 1.0000

O3 0.366395 0.220453 0.103225 8.38 1 32 O 5 1.0000

Na11 0.136800 0.009430 0.220899 6.99 1 32 NA 6 0.3310

Na12 0.185064 0.196078 0.042856 6.99 1 32 NA 7 0.1473

Na21 0.081559 0.208167 0.026600 6.99 1 32 NA 8 0.0308

W1 0.086370 0.163630 0.125000 7.25 2(+-0) 16 O 9 0.1042

========================================================================================

Analcime ramp 400_ C

Chi**2 = 4.9 Rwp = 0.058 Rp = 0.039 RF**2 = 0.080

Lattice constants are

a = 13.66114(24) b = A c = 13.5901(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2536.2744( 0.1079)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.122596 0.160556 0.412782 5.89 1 32 SI 1 1.0000

T2 0.164452 0.414454 0.125000 5.35 2(110) 16 SI 2 1.0000

O1 0.101465 0.377444 0.219050 5.82 1 32 O 3 1.0000

O2 0.219420 0.107981 0.358088 6.94 1 32 O 4 1.0000

O3 0.359438 0.221349 0.105733 7.23 1 32 O 5 1.0000

Na11 0.230282 0.120026 0.024884 7.34 1 32 NA 6 0.3147

Na12 0.192804 0.189855 0.038361 7.34 1 32 NA 7 0.1023

Na21 0.104024 0.275638 -0.024925 7.34 1 32 NA 8 0.0157

W1 0.081455 0.168545 0.125000 8.00 2(+-0) 16 O 9 0.1128

========================================================================================

Analcime ramp 421_ C

Chi**2 = 4.5 Rwp = 0.056 Rp = 0.038 RF**2 = 0.069

Lattice constants are

a = 13.65711(23) b = A c = 13.5874(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2534.2830( 0.1031)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.122656 0.161345 0.413172 5.98 1 32 SI 1 1.0000

T2 0.165239 0.415241 0.125000 5.68 2(110) 16 SI 2 1.0000

O1 0.101913 0.376364 0.218783 6.78 1 32 O 3 1.0000

O2 0.219597 0.109082 0.356691 6.92 1 32 O 4 1.0000

O3 0.362748 0.220263 0.105204 7.65 1 32 O 5 1.0000

Na11 0.231175 0.121056 0.029598 7.71 1 32 NA 6 0.3312

Na12 0.170670 0.197552 0.048877 7.71 1 32 NA 7 0.1249

W1 0.071286 0.178714 0.125000 8.00 2(+-0) 16 O 8 0.0563

========================================================================================

Analcime ramp 441_ C

Chi**2 = 4.2 Rwp = 0.054 Rp = 0.037 RF**2 = 0.074

Lattice constants are

a = 13.6546(4) b = A c = 13.5857(6)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2533.0269( 0.1492)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124711 0.161898 0.413078 6.25 1 32 SI 1 1.0000

T2 0.163819 0.413822 0.125000 5.33 2(110) 16 SI 2 1.0000

O1 0.099325 0.376685 0.217852 6.75 1 32 O 3 1.0000

O2 0.220848 0.110086 0.357293 7.47 1 32 O 4 1.0000

O3 0.359987 0.219931 0.106604 7.42 1 32 O 5 1.0000

Na11 0.229409 0.116103 0.027502 6.70 1 32 NA 6 0.3310

Na12 0.182927 0.184995 0.061511 6.70 1 32 NA 7 0.1237

Na21 0.070080 0.221868 0.027324 6.70 1 32 NA 8 0.0156

W1 0.066159 0.183841 0.125000 8.14 2(+-0) 16 O 9 0.0385

========================================================================================

Analcime ramp 461_ C

Chi**2 = 4.1 Rwp = 0.053 Rp = 0.036 RF**2 = 0.069

Lattice constants are

a = 13.65144(21) b = A c = 13.5847(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2531.6714( 0.0966)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123002 0.162704 0.413102 6.25 1 32 SI 1 1.0000

T2 0.163054 0.413057 0.125000 5.23 2(110) 16 SI 2 1.0000

O1 0.099646 0.376283 0.219371 6.93 1 32 O 3 1.0000

O2 0.220751 0.109606 0.358404 7.06 1 32 O 4 1.0000

O3 0.361790 0.219463 0.106350 8.06 1 32 O 5 1.0000

Na11 0.228819 0.114358 0.030862 7.72 1 32 NA 6 0.3303

Na12 0.170308 0.191879 0.060594 7.72 1 32 NA 7 0.1335

Na21 0.077277 0.301442 -0.045736 6.70 1 32 NA 8 0.0000

========================================================================================

Analcime ramp 483_ C

Chi**2 = 3.6 Rwp = 0.050 Rp = 0.035 RF**2 = 0.071

Lattice constants are

a = 13.64919(20) b = A c = 13.5838(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2530.6685( 0.0923)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.122669 0.161811 0.411709 6.48 1 32 SI 1 1.0000

T2 0.163283 0.413286 0.125000 5.10 2(110) 16 SI 2 1.0000

O1 0.100419 0.376835 0.219275 7.16 1 32 O 3 1.0000

O2 0.220704 0.108234 0.359258 7.94 1 32 O 4 1.0000

O3 0.357587 0.221253 0.106143 7.86 1 32 O 5 1.0000

Na11 0.227036 0.119750 0.030511 8.00 1 32 NA 6 0.2990

Na22 0.000000 0.750000 0.023575 8.00 2(001) 16 NA 7 0.0592

Na12 0.176528 0.181802 0.060137 8.00 1 32 NA 8 0.1361

========================================================================================

Analcime ramp 503_ C

Chi**2 = 3.4 Rwp = 0.049 Rp = 0.034 RF**2 = 0.065

Lattice constants are

a = 13.64476(20) b = A c = 13.5839(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2529.0415( 0.0899)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124640 0.163193 0.412261 6.52 1 32 SI 1 1.0000

T2 0.162699 0.412702 0.125000 5.09 2(110) 16 SI 2 1.0000

O1 0.100931 0.374476 0.219099 6.73 1 32 O 3 1.0000

O2 0.221240 0.108277 0.358734 7.64 1 32 O 4 1.0000

O3 0.360624 0.219491 0.106828 9.00 1 32 O 5 1.0000

Na11 0.227470 0.112417 0.029483 7.94 1 32 NA 6 0.2922

Na22 0.000000 0.750000 0.048696 7.94 2(001) 16 NA 7 0.0489

Na12 0.175439 0.183136 0.061290 7.94 1 32 NA 8 0.1576

========================================================================================

Analcime ramp 524_ C

Chi**2 = 3.0 Rwp = 0.046 Rp = 0.032 RF**2 = 0.068

Lattice constants are

a = 13.64241(19) b = A c = 13.5827(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2527.9402( 0.0850)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123110 0.162682 0.412353 6.31 1 32 SI 1 1.0000

T2 0.162647 0.412650 0.125000 5.49 2(110) 16 SI 2 1.0000

O1 0.100484 0.374889 0.218896 7.44 1 32 O 3 1.0000

O2 0.221080 0.108809 0.360934 7.60 1 32 O 4 1.0000

O3 0.358163 0.219908 0.105425 8.74 1 32 O 5 1.0000

Na11 0.225792 0.114361 0.031052 7.94 1 32 NA 6 0.2982

Na22 0.000000 0.750000 0.023985 7.94 2(001) 16 NA 7 0.0392

Na12 0.168020 0.184797 0.066375 7.94 1 32 NA 8 0.1377

========================================================================================

Analcime ramp 544_ C

Chi**2 = 2.9 Rwp = 0.045 Rp = 0.031 RF**2 = 0.061

Lattice constants are

a = 13.63952(19) b = A c = 13.5841(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2527.1331( 0.0856)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124475 0.164349 0.412574 6.40 1 32 SI 1 1.0000

T2 0.161057 0.411060 0.125000 5.03 2(110) 16 SI 2 1.0000

O1 0.097659 0.374521 0.218564 6.98 1 32 O 3 1.0000

O2 0.222929 0.112167 0.360309 8.82 1 32 O 4 1.0000

O3 0.357435 0.218504 0.108680 9.01 1 32 O 5 1.0000

Na11 0.223123 0.112486 0.031139 8.58 1 32 NA 6 0.3013

Na22 0.000000 0.750000 0.105193 8.58 2(001) 16 NA 7 0.0305

Na12 0.169031 0.187827 0.072185 8.58 1 32 NA 8 0.1347

========================================================================================

Analcime ramp 565_ C

Chi**2 = 2.6 Rwp = 0.043 Rp = 0.030 RF**2 = 0.063

Lattice constants are

a = 13.63592(18) b = A c = 13.5854(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2526.0513( 0.0843)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123810 0.164688 0.412315 6.77 1 32 SI 1 1.0000

T2 0.160169 0.410172 0.125000 4.99 2(110) 16 SI 2 1.0000

O1 0.098238 0.373092 0.219297 5.67 1 32 O 3 1.0000

O2 0.222910 0.109585 0.364015 9.36 1 32 O 4 1.0000

O3 0.354719 0.219304 0.109342 9.35 1 32 O 5 1.0000

Na11 0.222907 0.110622 0.030226 8.58 1 32 NA 6 0.2877

Na22 0.000000 0.750000 -0.011346 8.58 2(001) 16 NA 7 0.0275

Na12 0.165012 0.188508 0.074895 8.58 1 32 NA 8 0.1370

========================================================================================

Analcime ramp 586_ C

Chi**2 = 2.5 Rwp = 0.043 Rp = 0.030 RF**2 = 0.066

Lattice constants are

a = 13.63355(18) b = A c = 13.5859(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2525.2571( 0.0840)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124336 0.164677 0.412448 6.59 1 32 SI 1 1.0000

T2 0.159920 0.409923 0.125000 5.09 2(110) 16 SI 2 1.0000

O1 0.097776 0.373549 0.219116 6.19 1 32 O 3 1.0000

O2 0.222725 0.109484 0.363374 8.21 1 32 O 4 1.0000

O3 0.355857 0.218700 0.110117 10.45 1 32 O 5 1.0000

Na11 0.222631 0.109330 0.030725 8.58 1 32 NA 6 0.2570

Na22 0.000000 0.750000 -0.003248 8.58 2(001) 16 NA 7 0.0078

Na2 0.000000 0.750000 -0.125000 8.58 222(001) 8 NA 8 0.0647

Na12 0.168399 0.181856 0.066930 8.58 1 32 NA 9 0.1424

========================================================================================

Analcime ramp 606_ C

Chi**2 = 2.5 Rwp = 0.043 Rp = 0.030 RF**2 = 0.067

Lattice constants are

a = 13.63103(19) b = A c = 13.5854(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2524.2378( 0.0858)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.121789 0.162045 0.411808 6.65 1 32 SI 1 1.0000

T2 0.161317 0.411320 0.125000 5.27 2(110) 16 SI 2 1.0000

O1 0.098765 0.376388 0.219634 7.24 1 32 O 3 1.0000

O2 0.221447 0.109186 0.363865 9.12 1 32 O 4 1.0000

O3 0.351958 0.222531 0.106631 8.69 1 32 O 5 1.0000

Na11 0.221671 0.112482 0.032956 9.30 1 32 NA 6 0.2438

Na2 0.000000 0.750000 -0.125000 9.30 222(001) 8 NA 7 0.1251

Na12 0.166555 0.177609 0.059578 9.30 1 32 NA 8 0.1434

Na3 -0.001153 0.063124 0.074242 9.30 1 32 NA 9 0.0310

========================================================================================

Analcime ramp 627_ C

Chi**2 = 2.5 Rwp = 0.042 Rp = 0.030 RF**2 = 0.067

Lattice constants are

a = 13.62819(20) b = A c = 13.5875(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2523.5664( 0.0900)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.122403 0.162604 0.412238 6.71 1 32 SI 1 1.0000

T2 0.160529 0.410532 0.125000 5.59 2(110) 16 SI 2 1.0000

O1 0.097891 0.374732 0.219249 6.51 1 32 O 3 1.0000

O2 0.221955 0.108864 0.365179 9.43 1 32 O 4 1.0000

O3 0.351941 0.221949 0.108519 9.47 1 32 O 5 1.0000

Na11 0.220246 0.113544 0.032719 9.30 1 32 NA 6 0.2332

Na2 0.000000 0.750000 -0.125000 9.30 222(001) 8 NA 7 0.1103

Na12 0.169771 0.177088 0.066947 9.30 1 32 NA 8 0.1646

Na3 -0.021318 0.080895 0.064728 9.30 1 32 NA 9 0.0488

========================================================================================

Analcime ramp 648_ C

Chi**2 = 2.1 Rwp = 0.039 Rp = 0.028 RF**2 = 0.057

Lattice constants are

a = 13.62507(19) b = A c = 13.5870(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2522.3237( 0.0883)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.122220 0.163824 0.413292 7.00 1 32 SI 1 1.0000

T2 0.159501 0.409504 0.125000 4.73 2(110) 16 SI 2 1.0000

O1 0.098363 0.374098 0.219421 6.65 1 32 O 3 1.0000

O2 0.222487 0.112203 0.366246 8.53 1 32 O 4 1.0000

O3 0.349157 0.221035 0.110030 10.54 1 32 O 5 1.0000

Na11 0.222812 0.105553 0.030144 10.41 1 32 NA 6 0.2271

Na2 0.000000 0.750000 -0.125000 10.41 222(001) 8 NA 7 0.1040

Na3 -0.005023 0.070235 0.100378 10.41 1 32 NA 8 0.0550

Na12 0.169802 0.173614 0.069530 10.41 1 32 NA 9 0.1631

========================================================================================

Analcime ramp 668_ C

Chi**2 = 2.2 Rwp = 0.040 Rp = 0.028 RF**2 = 0.062

Lattice constants are

a = 13.62228(21) b = A c = 13.5874(4)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2521.3599( 0.0942)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.123718 0.163981 0.412957 6.84 1 32 SI 1 1.0000

T2 0.158698 0.408701 0.125000 5.31 2(110) 16 SI 2 1.0000

O1 0.096196 0.374780 0.219496 6.78 1 32 O 3 1.0000

O2 0.222891 0.110645 0.366587 8.54 1 32 O 4 1.0000

O3 0.347827 0.221125 0.113529 10.48 1 32 O 5 1.0000

Na11 0.224101 0.108116 0.031781 10.10 1 32 NA 6 0.2215

Na2 0.000000 0.750000 -0.125000 10.10 222(001) 8 NA 7 0.0454

Na3 0.000930 0.116062 0.113113 10.10 1 32 NA 8 0.0615

Na12 0.172457 0.171448 0.068672 10.10 1 32 NA 9 0.1553

========================================================================================

Analcime ramp 688_ C

Chi**2 = 2.5 Rwp = 0.044 Rp = 0.031 RF**2 = 0.067

Lattice constants are

a = 13.61937(23) b = A c = 13.5876(5)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2520.3340( 0.1065)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.121622 0.160547 0.412162 7.50 1 32 SI 1 1.0000

T2 0.160769 0.410772 0.125000 5.11 2(110) 16 SI 2 1.0000

O1 0.096518 0.375849 0.217961 6.24 1 32 O 3 1.0000

O2 0.221042 0.106546 0.368877 10.22 1 32 O 4 1.0000

O3 0.346881 0.225002 0.114131 9.02 1 32 O 5 1.0000

Na11 0.233473 0.114293 0.036186 10.10 1 32 NA 6 0.2063

Na3 0.039279 0.163714 0.108772 10.10 1 32 NA 7 0.1220

Na12 0.163086 0.175573 0.063882 10.10 1 32 NA 8 0.1155

========================================================================================

Analcime ramp 709_ C

Chi**2 = 3.0 Rwp = 0.048 Rp = 0.034 RF**2 = 0.068

Lattice constants are

a = 13.61415(32) b = A c = 13.5934(6)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2519.4636( 0.1375)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.118184 0.157761 0.413316 7.50 1 32 SI 1 1.0000

T2 0.161329 0.411332 0.125000 5.11 2(110) 16 SI 2 1.0000

O1 0.092257 0.373807 0.213686 6.24 1 32 O 3 1.0000

O2 0.220857 0.110470 0.375712 10.22 1 32 O 4 1.0000

O3 0.340879 0.231209 0.117271 9.02 1 32 O 5 1.0000

Na11 0.230777 0.118300 0.045729 10.10 1 32 NA 6 0.2063

Na3 0.029971 0.141734 0.133881 10.10 1 32 NA 7 0.1220

Na12 0.177003 0.152069 0.068817 10.10 1 32 NA 8 0.1155

========================================================================================

Analcime ramp 729_ C

Chi**2 = 3.3 Rwp = 0.052 Rp = 0.038 RF**2 = 0.095

Lattice constants are

a = 13.6151(4) b = A c = 13.5867(6)

Alpha = 90 Beta = 90 Gamma = 90

Cell volume = 2518.5845( 0.1457)

Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn

T1 0.124960 0.163083 0.412665 7.50 1 32 SI 1 1.0000

T2 0.158672 0.408675 0.125000 5.11 2(110) 16 SI 2 1.0000

O1 0.095657 0.375319 0.218955 6.24 1 32 O 3 1.0000

O2 0.222439 0.109005 0.367265 10.22 1 32 O 4 1.0000

O3 0.347045 0.221747 0.114070 9.02 1 32 O 5 1.0000

Na11 0.232447 0.108855 0.034013 10.10 1 32 NA 6 0.2063

Na3 0.033030 0.155796 0.107555 10.10 1 32 NA 7 0.1220

Na12 0.164366 0.171812 0.068756 10.10 1 32 NA 8 0.1155

========================================================================================