American Mineralogist Document AM-97-633 Palmer_82(1-2)16-29.T.txt Structural Behavior, Crystal Chemistry, and Phase Transitions in Substituted Leucites: High-Resolution Neutron Powder Diffraction Studies by Palmer et al. Tables 3 and 10-40 Table 3 Structural data for K-leucite at 4 K (run3277) Space group: I4sub1/a; Cell parameters: a = 12.99517 A, c = 13.76451 A Chi^2 = 1.1295; sigma(max)(xyz) = 0.0006; Sigma(max)(Bij) = 0.36 Site x y z B11 B22 B33 B23 B13 B12 K 0.3656 0.3642 0.1139 1.54 0.18 4.77 0.03 0.45 0.57 T1 0.0560 0.3970 0.1669 0.35 -0.14 1.00 -0.54 0.88 0.33 T2 0.1655 0.6135 0.1282 0.57 0.41 -0.19 0.31 -0.05 -0.64 T3 0.3935 0.6407 0.0855 -0.05 -0.11 0.00 -0.80 0.13 -0.12 O1 0.1315 0.3158 0.1107 1.24 0.39 2.10 -0.73 0.32 0.17 O2 0.0872 0.5152 0.1333 0.36 2.54 0.21 -0.72 0.20 -0.29 O3 0.1477 0.6827 0.2276 0.73 0.36 1.32 0.09 0.37 0.09 O4 0.1324 0.6877 0.0361 0.49 1.19 0.95 0.51 0.14 -0.13 O5 0.2885 0.5741 0.1200 0.90 0.73 1.42 0.02 -0.52 0.44 O6 0.4837 0.6175 0.1678 0.98 -0.01 0.67 0.12 0.21 -0.24 Table 10: Structural data for K-leucite at 373K (run2177) Space group: I4sub1/a; Cell Parameters: a = 13.08966 A, c = 13.75299 A Chi^2 = 1.0846; sigma(max)(xyz) =0.0004; Sigma(max)(Bij) =0.21 Site x y z B11 B22 B33 B23 B13 B12 K 0.3663 0.3654 0.1171 3.08 3.60 8.72 -1.40 -0.42 0.41 T1 0.0582 0.3967 0.1654 2.31 1.63 2.09 -0.07 -0.58 -0.04 T2 0.1685 0.6124 0.1280 2.61 1.40 1.68 0.28 -0.36 -0.28 T3 0.3933 0.6406 0.0863 2.39 1.59 1.41 0.22 0.30 0.38 O1 0.1308 0.3136 0.1111 3.62 1.97 3.40 -1.00 0.63 0.63 O2 0.0927 0.5105 0.1310 2.47 1.49 3.81 0.27 -0.26 -0.73 O3 0.1455 0.6790 0.2269 3.18 2.03 1.59 0.17 0.79 -0.39 O4 0.1342 0.6839 0.0358 3.57 2.27 2.37 0.36 0.51 0.51 O5 0.2892 0.5773 0.1212 1.42 2.66 3.60 0.50 0.16 0.27 O6 0.4841 0.6175 0.1665 2.10 2.43 1.56 0.44 -0.62 0.14 Table 11: Structural data for K-leucite at 473 K (run2178) Space group:I4sub1/a Cell Parameters: a = 13.11602 A, c = 13.73861 A Chi^2 =0.8216; sigma(max)(xyz) =0.0006; Sigma(max)(Bij) =0.30 Site x y z B11 B22 B33 B23 B13 B12 K 0.3673 0.3644 0.1186 4.51 5.09 10.51 -0.63 -0.81 0.07 T1 0.0593 0.3960 0.1653 1.85 2.23 2.83 -0.51 -0.59 -0.10 T2 0.1675 0.6104 0.1271 2.73 2.13 1.38 0.19 0.14 0.02 T3 0.3928 0.6429 0.0866 1.42 1.62 1.37 0.13 -0.03 0.67 O1 0.1315 0.3121 0.1103 4.89 2.40 4.07 -0.90 0.52 1.27 O2 0.0947 0.5083 0.1295 3.64 1.58 4.93 0.41 0.05 -1.09 O3 0.1443 0.6770 0.2261 4.01 2.47 1.82 -0.04 0.73 0.26 O4 0.1334 0.6823 0.0358 3.73 3.46 2.67 0.47 0.35 0.72 O5 0.2899 0.5779 0.1217 1.58 2.43 3.58 0.47 0.23 0.38 O6 0.4840 0.6170 0.1653 1.93 2.81 2.42 0.49 -0.64 -0.21 Table 12: Structural data for K-leucite at 573 K (run2182) Space group: I4sub1/a Cell Parameters: a = 13.15768 A, c = 13.73130 A Chi^2 =0.9933; sigma(max)(xyz) =0.0006; Sigma(max)(Bij) = 0.32 Site x y z B11 B22 B33 B23 B13 B12 K 0.3694 0.3644 0.1193 5.27 5.61 11.76 -1.88 -0.92 0.32 T1 0.0605 0.3940 0.1655 1.95 1.90 3.09 -0.44 -0.38 -0.07 T2 0.1682 0.6100 0.1270 2.62 2.66 1.18 0.19 -0.15 0.51 T3 0.3916 0.6430 0.0866 2.26 2.56 1.51 -0.06 0.28 0.61 O1 0.1310 0.3110 0.1102 5.40 2.64 4.74 -1.17 0.80 1.18 O2 0.0972 0.5058 0.1281 4.38 2.46 5.80 0.22 -0.29 -1.64 O3 0.1434 0.6751 0.2261 4.65 2.90 2.07 -0.30 1.19 -0.14 O4 0.1340 0.6799 0.0356 4.44 3.95 2.23 0.46 0.30 0.68 O5 0.2897 0.5783 0.1220 1.85 2.79 4.19 0.42 0.39 0.37 O6 0.4839 0.6170 0.1648 2.23 3.15 2.86 0.99 -0.75 -0.12 Table 13: Structural data for K-leucite at 673 K (run2191) Space group:I4sub1/a; Cell parameters: a = 1320474 A, c = 13.72089 A Chi^2 = 1.1966; sigma(max)(xyz) = 0.0008; Sigma(max)(Bij) = 0.44 Site x y z B11 B22 B33 B23 B13 B12 K 0.3696 0.3680 0.1153 6.91 7.79 11.77 -3.11 0.89 1.12 T1 0.0628 0.3935 0.1648 1.61 3.13 2.88 -0.47 -0.69 -0.71 T2 0.1684 0.6070 0.1252 3.62 3.34 2.96 -0.14 1.13 0.14 T3 0.3899 0.6419 0.0872 0.49 3.81 1.08 -0.14 -0.20 0.04 O1 0.1324 0.3079 0.1107 6.46 3.00 4.99 -1.69 0.94 0.54 O2 0.1004 0.5033 0.1260 5.08 3.09 5.30 -0.76 1.11 -2.84 O3 0.1416 0.6723 0.2257 5.85 3.71 1.73 -0.60 1.25 0.34 O4 0.1331 0.6772 0.0361 4.19 5.09 2.84 0.55 -0.06 0.96 O5 0.2889 0.5788 0.1232 2.18 3.56 5.23 0.32 0.78 0.93 O6 0.4836 0.6159 0.1640 2.50 4.70 2.70 0.54 -0.94 0.46 Table 14: Structural data for K-leucite at 773 K (run2192) Space group:I4sub1/a Cell Parameters: a = 1327110A; c = 13.70162A Chi^2 = 1.0353; sigma(max)(xyz) = 0.0009; Sigma(max)(Bij) =0.48 Site x y z B11 B22 B33 B23 B13 B12 K 0.3721 0.3669 0.1204 8.10 8.98 12.39 -3.10 -1.07 -1.14 T1 0.0641 0.3889 0.1642 1.78 1.47 3.53 0.12 -0.61 -0.69 T2 0.1670 0.6053 0.1232 3.16 3.13 2.93 -0.33 -0.04 0.08 T3 0.3890 0.6440 0.0888 2.32 4.58 0.80 -0.03 -0.61 0.78 O1 0.1318 0.3047 0.1107 8.22 3.69 5.91 -2.74 1.35 1.45 O2 0.1045 0.4989 0.1226 6.99 3.41 6.53 -0.44 0.65 -2.62 O3 0.1373 0.6668 0.2247 6.67 3.44 2.04 -0.32 1.28 0.07 O4 0.1325 0.6739 0.0353 5.01 5.35 3.77 1.57 -0.24 1.50 O5 0.2890 0.5812 0.1242 2.22 4.13 5.95 0.20 0.93 0.22 O6 0.4824 0.6158 0.1621 2.51 4.58 3.13 0.69 -1.07 0.56 Table 15: Structural data for K-leucite at 823 K (run2193) Space group: I4sub1/a; Cell Parameters: a = 13.31339 A; C = 13.68262 A Chi^2 =0.8962; sigma(max)(xyz) =0.0009; Sigma(max)(Bij) =0.53 Site x y z B11 B22 B33 B23 B13 B12 K 0.3722 0.3699 0.1194 8.55 9.79 13.17 -2.51 -2.06 2.83 T1 0.0669 0.3887 0.1638 4.28 2.43 4.43 -0.39 -0.92 -1.03 T2 0.1669 0.6033 0.1237 2.98 2.37 2.78 -0.11 1.16 -0.49 T3 0.3879 0.6458 0.0880 1.36 2.72 1.97 0.26 -0.09 0.80 O1 0.1321 0.3020 0.1109 8.09 3.05 8.07 -2.16 0.69 1.40 O2 0.1078 0.4963 0.1226 7.88 3.69 6.91 -0.18 0.78 -3.16 O3 0.1357 0.6657 0.2250 8.36 4.45 1.92 -0.39 2.39 0.37 O4 0.1332 0.6720 0.0358 5.47 6.18 3.40 1.56 0.24 1.10 O5 0.2896 0.5820 0.1250 2.30 3.96 6.54 0.83 0.60 -0.04 O6 0.4815 0.6139 0.1602 2.99 4.83 4.00 0.60 -1.55 0.21 Table 16: Structural data for K-leucite at 873 K (run2194) Space group: I4sub1/a; Cell Parameters: a = 13.36760 ~ C = 13.65609 A Chi^2 =0.9938; sigma(max)(xyz) =0.0010; Sigma(max)(Bij) = 0.62 Site x y z B11 B22 B33 B23 B13 B12 K 0.3761 0.3695 0.1232 8.98 8.53 13.40 -1.08 -2.33 0.66 T1 0.0716 0.3868 0.1643 4.04 3.23 3.47 -0.52 0.05 -1.38 T2 0.1668 0.6029 0.1244 2.97 1.77 2.12 0.26 0.34 0.64 T3 0.3851 0.6494 0.0882 1.69 4.62 2.50 -0.94 0.46 0.42 O1 0.1314 0.2980 0.1105 8.30 4.06 8.65 -4.03 1.28 1.41 O2 0.1132 0.4903 0.1205 10.32 6.10 5.45 -0.03 0.08 -4.75 O3 0.1304 0.6613 0.2251 9.31 5.88 1.87 -0.60 3.15 0.06 O4 0.1310 0.6681 0.0346 5.19 5.90 3.59 1.98 -0.88 0.61 O5 0.2895 0.5845 0.1261 1.69 5.30 7.31 1.08 0.66 0.10 O6 0.4798 0.6138 0.1589 2.69 5.96 4.19 0.47 -1.24 -0.04 Table 17: Structural data for K-leucite at 883 K (run2195) Space group: I4sub1/a Cell Parameters: a = 13.40110 A, c = 13.63566A Chi^2 = 1.0741; sigma(max)(xyz) = 0.00J3; Sigma(max)(Bij) = 0.79 Site x y z B11 B22 B33 B23 B13 B12 K 0.3763 0.3711 0.1222 9.28 8.91 12.10 -2.29 -2.07 3.29 T1 0.0720 0.3861 0.1634 3.88 4.13 3.83 -l.42 -0.20 -1.40 T2 0.1680 0.6016 0.1233 3.27 1.19 1.88 0.23 0.67 0.91 T3 0.3846 0.6488 0.0884 1.26 4.75 1.68 -0.79 1.23 0.61 O1 0.1324 0.2959 0.1107 7.65 3.76 8.21 -4.33 1.55 0.84 O2 0.1175 0.4883 0.1189 10.80 6.69 5.57 -0.64 -0.16 -5.38 O3 0.1301 0.6590 0.2249 11.61 5.10 1.89 -0.80 3.73 0.53 O4 0.1306 0.6671 0.0356 4.80 6.18 4.01 3.25 -1.01 0.21 O5 0.2892 0.5859 0.1264 2.73 6.01 6.56 0.88 0.89 0.02 O6 0.4792 0.6143 0.1582 2.75 5.80 4.85 1.15 -1.85 0.45 Table 18: Structural data for K-leucite at 893 K (run2196) Space group: I4sub1/a; Cell parameters: a = 13.42975 A, c = 13.61039 A Chi^2 = 1.2425; sigma(max)(xyz) = 0.0015; Sigma(max)(Bij) = 0.23 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3720 0.1240 13.62 6.92 11.30 1.44 -2.25 0.42 T1 0.0735 0.3840 0.1632 4.42 3.93 4.52 -2.31 -0.68 -1.98 T2 0.1660 0.5983 0.1250 6.50 1.88 3.64 -0.72 2.35 1.32 T3 0.3835 0.6520 0.0880 2.95 6.93 3.43 -0.46 2.40 0.50 O1 0.1325 0.2955 0.1091 8.06 4.03 12.13 -3.42 2.70 2.23 O2 0.1320 0.4860 0.1180 13.50 8.41 5.80 -0.15 0.71 -7.09 O3 0.1253 0.6568 0.2251 12.43 5.67 3.04 -1.34 5.47 0.55 O4 0.1297 0.6644 0.0360 4.45 8.75 4.74 3.21 -0.92 0.65 O5 0.2889 0.5894 0.1327 2.71 7.07 8.40 0.81 -1.16 0.61 O6 0.4778 0.6140 0.1558 3.17 7.98 4.13 1.31 -3.12 -0.28 Table 19: Structural data for K-leucite at 923 K (run2199) Space group: 141/acd; Cell Parameters: a = 13.517(3) A, c = 13.537(4) A Site x y z B11 B22 B33 B23 B13 B12 K 0.3850 0.3650 0.1250 17.41 17.41 14.02 -6.69 -6.69 -2.40 T1 0.0893 0.3720 0.1562 5.69 5.93 2.61 0.78 -0.78 0.18 T2 0.1659 0.5841 0.1250 3.16 3.16 2.63 2.10 2.10 -0.14 O1 0.1339 0.2812 0.1010 6.78 7.12 9.79 -3.03 4.07 -0.32 O2 0.1386 0.4734 0.1169 18.22 5.33 6.88 1.94 2.14 -3.22 O3 0.1090 0.6309 0.2158 11.30 19.20 4.46 4.07 4.91 3.24 Table 20: Structural data for K-leucite at 943 K (run2207) Space group: la3d; Cell Parameter: a = 13.53496 A Chi^2 = 1.5946; sigma(max)(xyz) =0.0001; Sigma(max)(Bij) =0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 14.44 14.44 14.44 -3.35 -3.35 3.35 T 0.0881 0.3750 0.1619 4.11 4.07 4.11 -0.18 -0.76 -0.18 O 0.1329 0.2810 0.1033 9.12 4.96 11.73 -3.10 -2.69 -0.08 Table 21: Structural data for K-leucite at 963 K (run2209) Space group: Ia3d; Cell Parameter: a = 13.53924 A Chi^2 = 1.3483; sigma(max)(xyz) = 0.0001; Sigma(max)(Bij) =0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 14.45 14.45 14.45 -3.16 -3.16 3.16 T 0.0881 0.3750 0.1619 4.11 3.94 4.11 -0.27 -0.83 -0.27 O 0.1331 0.2809 0.1035 9.14 5.00 11.70 -3.11 2.49 -0.10 Table 22: Structural data for K-leucite at 973 K (run2210) Space group: Ia3d; Cell Parameter: a = 13.54169 A Chi^2 = 1.3199; sigma(max)(xyz) = 0.0001; Sigma(max)(Bij) =0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 14.59 14.59 14.59 -3.17 -3.17 3.17 T 0.0881 0.3750 0.1619 4.10 4.04 4.10 -0.27 -0.91 -0.27 O 0.1331 0.2808 0.1036 9.15 5.02 11.74 -3.20 2.49 -0.09 Table 23: Structural data for K-leucite at 983 K (run2211) Space group: Ia3d; Cell Parameter: a = 13.54189 A Chi^2 = 1.2770; sigma(max)(xyz) = 0.0001; Sigma(max)(Bij) =0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 14.82 14.82 14.82 -3.54 -3.54 3.54 T 0.0880 0.3750 0.1620 4.17 3.94 4.17 -0.36 -0.92 -0.36 O 0.1330 0.2808 0.1035 9.34 4.93 11.84 -3.11 2.56 -0.10 Table 24: Structural data for K-leucite at 993 K (run2212) Space group: Ja3d; Cell Parameter: a = 13.54305 A Chi^2 = 1.2728; sigma(max)(xyz) = 0.0001; Sigma(max)(Bij) = 0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 15.25 15.25 15.25 -3.47 -3.47 3.47 T 0.0881 0.3750 0.1619 4.10 3.97 4.10 -0.36 -0.86 -0.36 O 0.1331 0.2808 0.1037 9.23 4.96 11.65 -3.12 2.44 -0.07 Table 25: Structural data for K-leucite at 1003 K (run2213) Space group: la3d; Cell Parameter: a = 13.54572 A Chi^2 = 1.2686; sigma(max)(xyz) =0.0001; Sigma(max)(Bij) = 0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 14.80 14.80 14.80 -2.99 -2.99 2.99 T 0.0881 0.3750 0.1619 4.08 3.92 4.08 -0.36 -0.80 -0.36 O 0.1330 0.2808 0.1036 9.24 5.01 11.64 -3.11 2.46 -0.11 Table 26: Structural data for K-leucite at 1013 K (run2214) Space group: la3d; Cell Parameter: a = 13.54454 A Chi^2 = 1.2476; sigma(max)(xyz) =0.0001; Sigma(max)(Bij) =0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 15.10 15.10 15.10 -3.24 -3.24 3.24 T 0.0881 0.3750 0.1619 4.04 3.89 4.04 -0.28 -0.81 -0.28 O 0.1330 0.2809 0.1038 9.26 4.96 11.38 -3.06 2.35 -0.09 Table 27: Structural data for K-leucite at 1023 K (run2215) Space group: Ia3d; Cell Parameter: a = 1355038 A Chi^2 = 1.3154; sigma(max)(xyz) =0.0001;Sigma(max)(Bij) = 0.20 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 16.01 16.01 16.01 -3.19 -3.19 3.19 T 0.0882 0.3750 0.1618 4.09 3.37 4.09 -0.25 -0.62 -0.25 O 0.1330 0.2812 0.1037 9.36 4.61 11.06 -3.05 2.33 -0.11 Table 28: Structural data for Rb leucite at 373 K (run2835) Space group: I4sub1/a; Cell Parameters: a = 13.32388 A, c = 13.73102 A Chi^2 = 1.0450; sigma(max)(xyz) =0.0004; Sigma(max)(Bij) =0.30 Site x y z B11 B22 B33 B23 B13 B12 Rb 0.3659 0.3638 0.1224 3.86 3.12 5.74 -0.58 -0.47 -0.41 T1 0.0659 0.3921 0.1649 3.68 2.12 3.92 -0.95 0.92 0.83 T2 0.1687 0.6055 0.1281 3.76 2.08 3.50 0.20 -0.17 -1.11 T3 0.3904 0.6454 0.0866 3.11 1.94 1.61 -0.02 0.69 -0.42 O1 0.1319 0.3036 0.1102 3.14 3.16 1.99 0.51 -0.14 1.02 O2 0.1057 0.4992 0.1250 1.65 2.45 3.47 0.39 0.29 0.14 O3 0.1381 0.6705 0.2253 1.82 2.85 1.98 0.50 0.07 0.23 o4 0.1316 0.6747 0.0334 1.02 0.74 2.07 -0.35 0.03 -0.54 O5 0.2898 0.5822 0.1242 0.56 0.49 0.82 0.01 0.39 -0.25 O6 0.4822 0.6173 0.1628 0.83 1.28 0.63 -0.91 -0.43 0.11 Table 29: Structural data for Rb 1eucite at 473 K (run2838) Space group: I4sub1/a; Cell Parameters: a = 13.37720 A, c = 13.71601 A Chi^2 =0.9758; sigma(max)(xyz) =0.0005; Sigma(max)(Bij) = 0.35 Site x y z B11 B22 B33 B23 B13 B12 Rb 0.3667 0.3650 0.1224 4.92 4.03 6.56 -0.72 -0.75 -0.45 T1 0.0674 0.3898 0.1643 4.46 2.68 4.94 -1.43 0.89 0.73 T2 0.1685 0.6032 0.1266 4.96 3.03 4.41 0.30 0.00 -1.41 T3 0.3889 0.6461 0.0865 3.77 2.51 2.30 0.22 1.34 -0.20 O1 0.1315 0.3005 0.1107 3.88 3.60 1.87 0.78 0.11 0.57 O2 0.1107 0.4954 0.1224 1.50 2.60 4.16 0.49 0.46 -0.07 O3 0.1358 0.6668 0.2241 1.85 3.90 2.64 1.23 -0.06 0.14 O4 0.1318 0.6716 0.0324 1.31 0.63 2.54 -0.55 -0.01 -0.74 O5 0.2892 0.5833 0.1248 0.91 0.93 1.39 0.47 0.58 -0.12 O6 0.4815 0.6172 0.1604 1.22 1.83 0.79 -0.88 -0.45 0.29 Table 30: Structural data for Rb-leucite at 573 K (run2841) Space group: I4sub1/a: Cell Parameters: a = 13.43984 A, c = 13.69073 A Chi^2 =0.9499; sigma(max)(xyz) =0.0006; Sigma(max)(Bij) =0.39 Site x y z B11 B22 B33 B23 B13 B12 Rb 0.3667 0.3661 0.1237 6.32 4.78 7.54 -0.84 -1.07 0.58 T1 0.0706 0.3880 0.1636 4.79 3.07 5.43 -1.26 1.19 0.80 T2 0.1699 0.6006 0.1262 5.83 3.29 4.49 -0.07 -0.20 -2.44 T3 0.3873 0.6463 0.0862 5.67 3.03 2.86 0.17 1.76 -0.07 O1 0.1338 0.2961 0.1112 4.78 4.47 2.45 0.92 -0.46 0.90 O2 0.1150 0.4905 0.1194 2.34 3.16 5.88 0.94 1.32 -0.18 O3 0.1317 0.6617 0.2235 2.60 3.95 3.43 1.30 -0.07 0.29 O4 0.1308 0.6680 0.0318 2.11 1.34 2.83 -0.24 -0.37 -0.68 O5 0.2888 0.5866 0.1260 1.50 1.76 2.02 0.41 0.66 -0.46 O6 0.4804 0.6162 0.1595 1.88 1.13 0.69 -0.28 -0.46 0.52 Table 31: Structural data for Rb leucite at 673 K (run2844) Space group: I4sub1/a; Cell Parameters: a = 13.52766 A, c = 13.64882 A Chi^2 =0.9681; sigma(max)(xyz) =0.0007; Sigma(max)(Bij) =0.62 Site x y z B11 B22 B33 B23 B13 B12 Rb 0.3697 0.3687 0.1223 8.77 6.05 8.05 -1.21 -0.72 -0.33 T1 0.0764 0.3829 0.1633 5.52 2.73 8.36 -2.71 1.33 0.51 T2 0.1671 0.5948 0.1245 7.64 4.29 5.55 -0.80 0.70 -3.01 T3 0.3842 0.6507 0.0879 7.06 5.56 3.41 0.01 2.23 0.61 O1 0.1330 0.2904 0.1096 5.55 5.53 3.53 0.82 -0.19 0.92 O2 0.1248 0.4830 0.1147 2.58 4.65 6.06 0.80 1.77 0.24 O3 0.1229 0.6529 0.2226 3.14 6.40 4.33 2.34 -0.72 0.55 O4 0.1281 0.6616 0.0312 3.15 1.94 2.48 0.09 -0.12 -1.02 O5 0.2871 0.5906 0.1287 2.19 1.92 2.26 0.41 0.22 -0.18 O6 0.4782 0.6148 0.1543 2.66 2.20 1.50 -1.06 -0.11 -0.34 Table 32: Structural data for Rb leucite at 973 K (run3260) Space group: Ia3d; Cell Parameter: a = 13.62329 A Chi^2 = 1.0336; sigma(max)(xyz) = 0.0002; Sigma(max)(Bij) =0.25 Site x y z B11 B22 B33 B23 B13 B12 Rb 0.3750 0.3750 0.1250 8.53 8.53 8.53 -1.29 -1.29 1.29 T 0.0872 0.3750 0.1628 2.14 3.04 2.14 -0.27 -0.32 -0.27 O 0.1340 0.2793 0.1036 6.28 2.73 7.57 -1.37 1.41 0.05 Table 33: Structural data for Cs-leucite at 20 K (run 1) Space group: I4sub1/a; Cell Parameters: a = 13.52651 A, c = 13.75942 A Chi^2 = 1.584; sigma(max)(xyz) =0.0009; Sigma(max)(Bij) = 0.72 Site x y z B11 B22 B33 B23 B13 B12 Cs 0.3648 0.3667 0.1197 2.30 2.87 3.77 0.60 -1.33 -3.95 T1 0.0696 0.3868 0.1579 -0.10 -0.30 4.96 -1.65 -1.23 0.85 T2 0.1694 0.6071 0.1265 0.71 5.25 -0.60 1.97 -0.11 2.13 T3 0.3847 0.6468 0.0807 4.65 4.01 -3.51 0.01 1.87 -0.87 O1 0.1323 0.2993 0.1071 1.85 2.25 4.32 -1.13 -1.73 0.46 O2 0.1146 0.4909 0.1232 3.42 2.34 4.17 1.58 0.39 -4.46 O3 0.1304 0.6644 0.2240 2.16 2.81 -0.28 0.49 1.11 -1.22 O4 0.1262 0.6688 0.0346 1.36 2.90 1.94 -2.67 -0.72 1.27 O5 0.2891 0.5897 0.1285 1.62 4.35 -0.83 -0.78 -0.28 0.86 O6 0.4801 0.6166 0.1552 -0.63 2.83 1.32 -1.13 1.08 0.22 Table 34: Structural data for Cs-leucite at 80 K (run 2) Space group: I4sub1/a; Cell Parameters: a = 13.53971 A, c = 13.75180A Chi^2 = 1.584; sigma(max)(xyz) =0.0009; Sigma(max)(Bij) =0.73 Site x y z B11 B22 B33 B23 B13 B12 Cs 0.3638 0.3673 0.1202 2.92 2.33 3.11 -0.22 -0.49 -2.97 T1 0.0704 0.3843 0.1568 -0.26 0.46 4.24 -1.77 -1.05 1.30 T2 0.1711 0.6068 0.1269 0.03 4.28 0.17 1.60 0.52 2.27 T3 0.3865 0.6470 0.0820 3.62 3.36 -2.91 -0.24 1.12 -0.05 O1 0.1317 0.2985 0.1077 1.58 2.60 4.33 -0.69 0.65 1.19 O2 0.1164 0.4914 0.1223 4.21 1.01 4.72 0.90 0.67 -4.20 O3 0.1291 0.6625 0.2241 1.95 1.42 0.16 0.94 1.76 -0.36 O4 0.1263 0.6664 0.0349 2.03 3.34 1.57 -2.17 -0.72 0.92 O5 0.2892 0.5891 0.1300 2.05 3.62 -0.27 -0.86 -0.67 1.70 O6 0.4793 0.6175 0.1550 0.85 2.34 1.95 -1.68 0.92 0.52 Table 35: Structural data for Cs-leucite at 150 K (run 3) Space group: I4sub1/a; Cell Parameters: a = 13.56401 A, c = 13.74125 A Chi^2 = 1.584; sigma(max)(xyz) = 0.0009; Sigma(max)(Bij) = 0.75 Site x y z B11 B22 B33 B23 B13 B12 Cs 0.3649 0.3671 0.1206 5.83 2.01 0.56 -0.67 0.34 -1.78 T1 0.0701 0.3808 0.1594 0.27 -0.89 4.77 -1.05 -1.69 -0.13 T2 0.1699 0.6044 0.1243 -0.50 7.81 0.80 0.98 3.09 3.08 T3 0.3889 0.6486 0.0857 5.88 2.21 -2.24 -0.41 -1.77 0.61 O1 0.1326 0.2949 0.1112 3.11 3.70 2.72 -1.73 0.79 1.81 O2 0.1224 0.4877 0.1205 5.80 1.10 3.71 -1.70 0.63 -3.87 O3 0.1261 0.6588 0.2224 2.83 1.43 -0.23 1.23 1.70 1.64 O4 0.1254 0.6633 0.0348 2.68 4.36 2.27 -1.68 -1.87 1.41 O5 0.2898 0.5882 0.1310 1.88 3.45 1.62 -0.10 1.28 2.42 O6 0.4798 0.6177 0.1572 1.50 1.40 3.04 -0.19 0.67 2.67 Table 36: Structural data for Cs-leucite at 473 K (run3273) Space group: la3d; Cell Parameter: a = 13.70616 A Chi^2 = 1.2514; sigma(max)(xyz) =0.0001; Sigma(max)(Bij) = 0.18 Site x z B11 B22 B33 B23 B13 B12 Cs 0.3750 0.3750 0.1250 3.95 3.95 3.95 -0.34 -0.34 0.34 T 0.0873 0.3750 0.1627 1.68 1.57 1.68 -0.19 -0.63 -0.19 O 0.1339 0.2797 0.1047 4.06 2.69 5.03 -1.15 0.93 -0.18 Table 37: Structural data for KFe-leucite at 373 K (run3759) Space group: I4sub1/a; Cell Parameters: a = 13.23452 A, c = 13.94579 A Chi^2 = 1.0551; sigma(max)(xyz) = 0.0039; Sigma(max)(Bij) = 1.55 Site x y z B11 B22 B33 B23 B13 B12 K 0.3685 0.3630 0.1166 9.49 2.45 10.36 -3.07 -4.34 -0.03 T1 0.0590 0.3954 0.1654 0.63 1.80 3.77 -0.99 -0.51 -0.01 T2 0.1669 0.6112 0.1264 1.81 3.32 0.77 0.01 -0.60 -0.70 T3 0.3913 0.6449 0.0846 2.10 2.53 0.86 -0.60 -0.04 -0.46 O1 0.1311 0.3132 0.1090 7.71 4.52 8.43 0.32 1.66 -1.52 O2 0.0885 0.5128 0.1301 3.99 6.67 5.65 -0.44 -1.26 -0.73 O3 0.1471 0.6801 0.2265 4.48 3.85 4.22 0.67 2.24 1.16 O4 0.1273 0.6820 0.0354 2.92 6.92 3.00 1.00 1.01 0.87 O5 0.2892 0.5737 0.1221 4.06 2.88 4.84 -1.56 0.81 -0.60 O6 0.4810 0.6188 0.1678 1.94 4.23 5.27 -0.75 -0.48 1.54 Table 38: Structural data for KFe-leucite at 473 K (run3761) Space group: I4sub1/a Cell Parameters: a = 1327394 A, c = 1393330 A Chi^2 = 1.1366; sigma(max)(xyz) = 0.0020; Sigma(max)(Bij) = 2.00 Site y z B11 B22 B33 B23 B13 B12 K 0.3733 0.3598 0.1141 7.62 0.05 20.10 -1.91 -2.28 -0.07 T1 0.0615 0.3932 0.1660 2.19 1.43 3.68 0.12 0.93 -1.50 T2 0.1678 0.6104 0.1248 2.31 5.29 1.87 1.42 0.04 -0.95 T3 0.3907 0.6449 0.0845 3.18 1.83 1.32 -0.07 0.02 0.89 O1 0.1306 0.3102 0.1079 15.66 2.23 9.20 -0.86 1.63 1.80 O2 0.0890 0.5050 0.1296 7.58 11.97 6.21 -1.90 0.43 -0.83 O3 0.1448 0.6784 0.2240 10.78 3.93 4.00 1.13 1.60 -1.72 O4 0.1303 0.6801 0.0351 4.50 6.59 6.45 1.99 2.27 2.53 O5 0.2876 0.5770 0.1229 2.54 8.59 5.11 0.57 1.35 -0.04 O6 0.4781 0.6183 0.1678 6.02 5.00 6.87 -0.01 -0.94 0.29 Table 39: Structural data for KFe-leucite at 573 K (run3763) Space group: I4sub1/a; Cell Parameters: a = 13.31919 A, c = 13.91652 A Chi^2 = 1.0762; sigma(max)(xyz) =0.0032; Sigma(max)(Bij) = 2.39 Site x y z B11 B22 B33 B23 B13 B12 K 0.3732 0.3675 0.1156 9.82 0.63 26.36 2.76 5.44 0.73 T1 0.0617 0.3939 0.1646 1.57 2.53 3.28 0.18 -0.17 -1.09 T2 0.1649 0.6999 0.1247 4.31 3.13 4.27 1.85 1.07 -0.65 T3 0.3929 0.6439 0.0843 0.64 5.08 2.57 -1.71 -1.36 1.50 O1 0.1300 0.3067 0.1092 18.70 4.36 8.82 -1.16 2.93 -0.92 O2 0.0967 0.5059 0.1272 12.55 6.56 6.26 -1.28 1.14 -6.74 O3 0.1394 0.6775 0.2249 14.77 8.96 4.39 0.56 1.63 2.56 O4 0.1319 0.6765 0.0338 3.61 13.31 5.97 0.64 0.96 6.58 O5 0.2877 0.5761 0.1210 3.05 5.30 7.55 0.37 0.66 0.12 O6 0.4798 0.6124 0.1657 5.65 5.73 6.75 -2.18 -0.82 -0.20 Table 40: Structural data for KFe-leucite at 853 K (run3795) Space group: la3d; Cell Parameter: a = 13.66251 A Chi^2 = 1.1996; sigma(max)(xyz) = 0.0002; Sigma(max)(Bij) = 0.77 Site x y z B11 B22 B33 B23 B13 B12 K 0.3750 0.3750 0.1250 14.63 14.63 14.63 -0.51 -0.51 0.51 T 0.0874 0.3750 0.1626 5.74 5.56 5.74 -0.86 -0.63 -0.86 O 0.1331 0.2797 0.1032 12.29 8.86 17.53 -3.83 3.55 0.04