Table 4b
. Fractional atomic coordinates and anisotropic displacement factorsCC11c:
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7574(3) |
0.75 |
0.1517(2) |
0.0121(10) |
0.0112(12) |
0.0096(10) |
0 |
0.0080(9) |
0 |
|
A(2) |
0.6047(3) |
0.75 |
0.4241(2) |
0.0122(11) |
0.0183(13) |
0.0059(11) |
0 |
0.0041(9) |
0 |
|
T(1) |
0.3383(3) |
0.75 |
0.0467(3) |
0.0046(13) |
0.0026(14) |
0.0100(15) |
0 |
0.0035(11) |
0 |
|
T(2) |
0.6832(3) |
0.25 |
0.2742(3) |
0.0069(12) |
0.0053(16) |
0.0054(13) |
0 |
0.0013(10) |
0 |
|
T(3) |
0.1834(3) |
0.75 |
0.3183(3) |
0.0042(12) |
0.0047(14) |
0.0028(13) |
0 |
-0.0007(11) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0054(13) |
0.0051(16) |
0.0056(14) |
0.0004(10) |
0.0014(10) |
0.0011(12) |
|
M(2) |
0 |
0 |
0.5 |
0.0038(12) |
0.0033(15) |
0.0069(14) |
-0.0003(11) |
0.0030(10) |
0.0006(13) |
|
M(3) |
0.2936(2) |
0.25 |
0.2247(2) |
0.0035(10) |
0.0060(11) |
0.0051(9) |
0 |
0.0004(7) |
0 |
|
O1 |
0.2345(5) |
0.9942(9) |
0.0416(5) |
0.0154(24) |
0.0023(20) |
0.0086(22) |
0.0013(21) |
0.0056(19) |
0.0025(20) |
|
O2 |
0.3017(5) |
0.9819(9) |
0.3535(5) |
0.0110(22) |
0.0095(25) |
0.0097(23) |
-0.0043(20) |
0.0053(19) |
0.0001(20) |
|
O3 |
0.7937(5) |
0.0128(9) |
0.3419(5) |
0.0052(20) |
0.0080(23) |
0.0115(22) |
-0.0020(19) |
-0.0027(18) |
-0.0038(21) |
|
O4 |
0.0530(8) |
0.25 |
0.1298(7) |
0.0104(34) |
0.0045(35) |
0.0114(35) |
0 |
0.0090(30) |
0 |
|
O5 |
0.0418(7) |
0.75 |
0.1449(6) |
0.0061(32) |
0.0091(36) |
0.0045(31) |
0 |
0.0025(26) |
0 |
|
O6 |
0.0659(7) |
0.75 |
0.4059(7) |
0.0118(36) |
0.0060(33) |
0.0051(33) |
0 |
0.0066(28) |
0 |
|
O7 |
0.5138(8) |
0.75 |
0.1807(7) |
0.0061(33) |
0.0102(36) |
0.0100(34) |
0 |
-0.0011(29) |
0 |
|
O8 |
0.5230(9) |
0.25 |
0.3067(7) |
0.0294(44) |
0.0104(37) |
0.0098(35) |
0 |
0.0163(35) |
0 |
|
O9 |
0.6295(8) |
0.25 |
0.0996(7) |
0.0155(41) |
0.0155(38) |
0.0150(37) |
0 |
0.0067(33) |
0 |
|
O10 |
0.0796(7) |
0.25 |
0.4263(7) |
0.0066(34) |
0.0118(38) |
0.0093(32) |
0 |
0.0071(27) |
0 |
CC11b
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7579(2) |
0.75 |
0.1522(2) |
0.0126(8) |
0.0092(9) |
0.0087(8) |
0 |
0.0066(7) |
0 |
|
A(2) |
0.6049(2) |
0.75 |
0.4237(2) |
0.0102(8) |
0.0163(10) |
0.0078(8) |
0 |
0.0044(6) |
0 |
|
T(1) |
0.3392(3) |
0.75 |
0.0473(3) |
0.0035(9) |
0.0031(11) |
0.0049(10) |
0 |
0.0008(8) |
0 |
|
T(2) |
0.6832(3) |
0.25 |
0.2746(3) |
0.0056(9) |
0.0070(12) |
0.0047(10) |
0 |
0.0012(8) |
0 |
|
T(3) |
0.1841(3) |
0.75 |
0.3185(3) |
0.0033(9) |
0.0056(11) |
0.0041(10) |
0 |
0.0016(8) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0045(10) |
0.0049(12) |
0.0086(12) |
-0.0011(8) |
0.0021(8) |
-0.0019(9) |
|
M(2) |
0 |
0 |
0.5 |
0.0032(11) |
0.0033(12) |
0.0065(12) |
0.0016(9) |
0.0020(8) |
0.0000(9) |
|
M(3) |
0.2937(2) |
0.25 |
0.2246(2) |
0.0054(8) |
0.0062(8) |
0.0062(7) |
0 |
0.0022(5) |
0 |
|
O1 |
0.2345(5) |
0.9939(9) |
0.0422(4) |
0.0094(18) |
0.0043(19) |
0.0079(18) |
0.0025(18) |
-0.0006(15) |
0.0004(16) |
|
O2 |
0.3029(5) |
0.9812(9) |
0.3541(4) |
0.0061(16) |
0.0086(21) |
0.0039(17) |
0.0053(16) |
0.0014(13) |
-0.0023(16) |
|
O3 |
0.7944(5) |
0.0145(8) |
0.3405(5) |
0.0069(16) |
0.0017(19) |
0.0123(19) |
-0.0009(16) |
-0.0009(14) |
-0.0003(16) |
|
O4 |
0.0549(7) |
0.25 |
0.1301(6) |
0.0031(24) |
0.0076(30) |
0.0044(25) |
0 |
0.0034(21) |
0 |
|
O5 |
0.0412(7) |
0.75 |
0.1446(7) |
0.0001(23) |
0.0049(30) |
0.0112(28) |
0 |
-0.0008(20) |
0 |
|
O6 |
0.0671(7) |
0.75 |
0.4063(6) |
0.0072(26) |
0.0097(31) |
0.0037(25) |
0 |
0.0051(21) |
0 |
|
O7 |
0.5143(7) |
0.75 |
0.1806(6) |
0.0045(24) |
0.0078(29) |
0.0034(24) |
0 |
-0.0028(20) |
0 |
|
O8 |
0.5242(9) |
0.25 |
0.3058(8) |
0.0150(32) |
0.0129(36) |
0.0211(35) |
0 |
0.0119(29) |
0 |
|
O9 |
0.6309(8) |
0.25 |
0.1005(7) |
0.0159(35) |
0.0215(40) |
0.0106(30) |
0 |
0.0062(27) |
0 |
|
O10 |
0.0829(9) |
0.25 |
0.4299(7) |
0.0095(32) |
0.0068(31) |
0.0032(26) |
0 |
0.0020(24) |
0 |
CC16b
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7569(2) |
0.75 |
0.1514(2) |
0.0099(7) |
0.0116(8) |
0.0144(8) |
0 |
0.0078(6) |
0 |
|
A(2) |
0.6047(2) |
0.75 |
0.4239(2) |
0.0088(7) |
0.0210(9) |
0.0134(8) |
0 |
0.0039(6) |
0 |
|
T(1) |
0.3401(2) |
0.75 |
0.0474(3) |
0.0018(8) |
0.0089(10) |
0.0104(10) |
0 |
0.0010(7) |
0 |
|
T(2) |
0.6840(3) |
0.25 |
0.2739(3) |
0.0026(8) |
0.0103(11) |
0.0096(10) |
0 |
0.0015(7) |
0 |
|
T(3) |
0.1842(2) |
0.75 |
0.3186(3) |
0.0018 (8) |
0.0083(10) |
0.0102(10) |
0 |
0.0020(8) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0034(9) |
0.0086(11) |
0.0132(11) |
-0.0001(7) |
0.0029(8) |
0.0006(8) |
|
M(2) |
0 |
0 |
0.5 |
0.0024(10) |
0.0066(12) |
0.0116(12) |
-0.0002(7) |
0.0027(8) |
0.0000(9) |
|
M(3) |
0.2943(2) |
0.25 |
0.2245(2) |
0.0027(6) |
0.0102(7) |
0.0146(7) |
0 |
0.0025(5) |
0 |
|
O1 |
0.2344(4) |
0.9946(7) |
0.0411(5) |
0.0047(15) |
0.0072(17) |
0.0168(20) |
0.0003(14) |
0.0042(14) |
0.0008(15) |
|
O2 |
0.3039(4) |
0.9839(8) |
0.3550(5) |
0.0026(15) |
0.0120(19) |
0.0141(19) |
-0.0029(13) |
0.0025(14) |
-0.0011(16) |
|
O3 |
0.7944(5) |
0.0142(8) |
0.3389(5) |
0.0050(15) |
0.0081(18) |
0.0170(20) |
0.0005(14) |
0.0001(14) |
-0.0009(16) |
|
O4 |
0.0539(6) |
0.25 |
0.1302(6) |
0.0006(20) |
0.0102(27) |
0.0100(25) |
0 |
0.0009(19) |
0 |
|
O5 |
0.0416(6) |
0.75 |
0.1457(6) |
0.0001(20) |
0.0103(26) |
0.0101(25) |
0 |
-0.0007(18) |
0 |
|
O6 |
0.0069(7) |
0.75 |
0.4074(7) |
0.0060(23) |
0.0102(28) |
0.0141(28) |
0 |
0.0053(21) |
0 |
|
O7 |
0.5158(7) |
0.75 |
0.1814(7) |
0.0041(22) |
0.0143(28) |
0.0017(26) |
0 |
0.0021(20) |
0 |
|
O8 |
0.5251(7) |
0.25 |
0.3077(7) |
0.0066(24) |
0.0184(32) |
0.0212(32) |
0 |
0.0087(24) |
0 |
|
O9 |
0.6284(8) |
0.25 |
0.0993(7) |
0.0171(31) |
0.0269(37) |
0.0099(27) |
0 |
0.0064(25) |
0 |
|
O10 |
0.0835(6) |
0.25 |
0.4296(7) |
0.0042(23) |
0.0096(27) |
0.0122(26) |
0 |
0.0039(20) |
0 |
CC9e
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7568(2) |
0.75 |
0.1515(2) |
0.0127(8) |
0.0089(9) |
0.0094(8) |
0 |
0.0076(7) |
0 |
|
A(2) |
0.6051(2) |
0.75 |
0.4240(2) |
0.0117(8) |
0.0190(10) |
0.0072(8) |
0 |
0.0043(6) |
0 |
|
T(1) |
0.3396(3) |
0.75 |
0.0473(2) |
0.0051(10) |
0.0053(11) |
0.0050(10) |
0 |
0.0016(8) |
0 |
|
T(2) |
0.6840(3) |
0.25 |
0.2742(3) |
0.0068(10) |
0.0040(12) |
0.0056(10) |
0 |
0.0020(8) |
0 |
|
T(3) |
0.1840(3) |
0.75 |
0.3188(2) |
0.0050(10) |
0.0060(11) |
0.0053(10) |
0 |
0.0018(8) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0074(11) |
0.0062(12) |
0.0070(11) |
-0.0007(8) |
0.0033(8) |
-0.0002(9) |
|
M(2) |
0 |
0 |
0.5 |
0.0056(11) |
0.0032(12) |
0.0086(12) |
-0.0012(8) |
0.0031(8) |
-0.0011(10) |
|
M(3) |
0.2943(2) |
0.25 |
0.2246(1) |
0.0037(7) |
0.0095(8) |
0.0060(7) |
0 |
0.0011(5) |
0 |
|
O1 |
0.2349(4) |
0.9938(7) |
0.0409(4) |
0.0108(19) |
0.0051(17) |
0.0104(18) |
-0.0009(17) |
0.0041(15) |
-0.0026(16) |
|
O2 |
0.3034(4) |
0.9812(7) |
0.3542(3) |
0.0037(16) |
0.0088(19) |
0.0061(17) |
0.0003(14) |
0.0004(14) |
-0.0005(15) |
|
O3 |
0.7950(4) |
0.0147(7) |
0.3395(4) |
0.0073(16) |
0.0052(18) |
0.0106(17) |
0.0043(15) |
-0.0004(14) |
0.0006(15) |
|
O4 |
0.0549(6) |
0.25 |
0.1302(5) |
0.0048(11) |
|||||
|
O5 |
0.0421(6) |
0.75 |
0.1468(5) |
0.0044(25) |
0.0086(28) |
0.0036(23) |
0 |
0.0021(20) |
0 |
|
O6 |
0.0667(6) |
0.75 |
0.4069(5) |
0.0052(26) |
0.0016(24) |
0.0070(25) |
0 |
0.0036(21) |
0 |
|
O7 |
0.5144(6) |
0.75 |
0.1811(5) |
0.0053(25) |
0.0079(27) |
0.0121(27) |
0 |
0.0019(22) |
0 |
|
O8 |
0.5249(7) |
0.25 |
0.3071(6) |
0.0194(32) |
0.0099(28) |
0.0133(28) |
0 |
0.0124(26) |
0 |
|
O9 |
0.6280(7) |
0.25 |
0.0994(6) |
0.0179(33) |
0.0120(28) |
0.0121(27) |
0 |
0.0079(25) |
0 |
|
O10 |
0.0832(6) |
0.25 |
0.4302(6) |
0.0067(27) |
0.0102(28) |
0.0043(24) |
0 |
0.0031(21) |
0 |
CC20c
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7570(3) |
0.75 |
0.1513(2) |
0.0169(10) |
0.0094(10) |
0.0080(9) |
0 |
0.0091(8) |
0 |
|
A(2) |
0.6047(3) |
0.75 |
0.4236(2) |
0.0119(10) |
0.0179(12) |
0.0064(9) |
0 |
0.0031(7) |
0 |
|
T(1) |
0.3403(3) |
0.75 |
0.0478(3) |
0.0055(11) |
0.0049(13) |
0.0022(10) |
0 |
0.0015(9) |
0 |
|
T(2) |
0.6842(3) |
0.25 |
0.2736(3) |
0.0075(11) |
0.0093(15) |
0.0031(11) |
0 |
0.0022(9) |
0 |
|
T(3) |
0.1848(3) |
0.75 |
0.3190(3) |
0.0080(12) |
0.0037(13) |
0.0053(11) |
0 |
0.0032(10) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0084(12) |
0.0066(15) |
0.0066(12) |
-0.0005(9) |
0.0045(9) |
0.0004(9) |
|
M(2) |
0 |
0 |
0.5 |
0.0084(14) |
0.0033(16) |
0.0054(13) |
-0.0020(10) |
0.0019(10) |
-0.0005(10) |
|
M(3) |
0.2948(2) |
0.25 |
0.2248(2) |
0.0066(8) |
0.0075(9) |
0.0043(7) |
0 |
0.0020(5) |
0 |
|
O1 |
0.2341(6) |
0.9941(9) |
0.0406(5) |
0.0105(22) |
0.0092(22) |
0.0065(20) |
0.0007(20) |
0.0037(18) |
-0.0016(19) |
|
O2 |
0.3049(6) |
0.9818(9) |
0.3548(5) |
0.0089(22) |
0.0064(23) |
0.0043(19) |
-0.0029(18) |
0.0018(17) |
-0.0002(17) |
|
O3 |
0.7959(6) |
0.0157(8) |
0.3381(5) |
0.0100(20) |
0.0028(21) |
0.0086(20) |
0.0027(17) |
0.0038(17) |
0.0008(18) |
|
O4 |
0.0544(8) |
0.25 |
0.1315(7) |
0.0077(13) |
|||||
|
O5 |
0.0430(8) |
0.75 |
0.1467(7) |
0.0043(29) |
0.0090(33) |
0.0043(28) |
0 |
0.0015(24) |
0 |
|
O6 |
0.0671(8) |
0.75 |
0.4080(7) |
0.0100(32) |
0.0054(32) |
0.0039(29) |
0 |
0.0035(25) |
0 |
|
O7 |
0.5163(8) |
0.75 |
0.1808(7) |
0.0120(32) |
0.0054(32) |
0.0055(29) |
0 |
0.0045(26) |
0 |
|
O8 |
0.5248(10) |
0.25 |
0.3081(8) |
0.0204(39) |
0.0123(38) |
0.0170(36) |
0 |
0.0141(31) |
0 |
|
O9 |
0.6259(9) |
0.25 |
0.0986(8) |
0.0203(42) |
0.0194(42) |
0.0146(35) |
0 |
0.0131(33) |
0 |
|
O10 |
0.0849(8) |
0.25 |
0.4304(7) |
0.0052(12) |
CC12a
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7566(3) |
0.75 |
0.1505(3) |
0.0147(13) |
0.0083(15) |
0.0076(13) |
0 |
0.0092(11) |
0 |
|
A(2) |
0.6309(3) |
0.75 |
0.4236(3) |
0.0123(13) |
0.0189(16) |
0.0053(13) |
0 |
0.0042(10) |
0 |
|
T(1) |
0.3399(4) |
0.75 |
0.0474(4) |
0.0056(16) |
0.0046(18) |
0.0060(18) |
0 |
0.0047(13) |
0 |
|
T(2) |
0.6838(4) |
0.25 |
0.2741(4) |
0.0067(16) |
0.0094(22) |
0.0022(16) |
0 |
0.0016(13) |
0 |
|
T(3) |
0.1846(4) |
0.75 |
0.3187(4) |
0.0050(16) |
0.0057(18) |
0.0026(16) |
0 |
0.0011(14) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0068(15) |
0.0042(19) |
0.0040(17) |
0.0004(12) |
0.0033(12) |
0.0026(15) |
|
M(2) |
0 |
0 |
0.5 |
0.0061(17) |
0.0039(21) |
0.0099(20) |
0.0009(14) |
0.0041(13) |
0.0034(17) |
|
M(3) |
0.2951(2) |
0.25 |
0.2250(2) |
0.0047(11) |
0.0037(13) |
0.0020(10) |
0 |
0.0024(8) |
0 |
|
O1 |
0.2343(6) |
0.9939(11) |
0.0399(6) |
0.0095(29) |
0.0078(27) |
0.0060(27) |
0.0018(27) |
0.0030(22) |
0.0033(26) |
|
O2 |
0.3040(6) |
0.9816(11) |
0.3555(5) |
0.0139(29) |
0.0064(30) |
0.0026(27) |
0.0013(25) |
0.0023(24) |
-0.0004(23) |
|
O3 |
0.7958(6) |
0.0159(11) |
0.3380(5) |
0.0061(24) |
0.0050(29) |
0.0059(25) |
-0.0018(24) |
0.0004(20) |
-0.0031(24) |
|
O4 |
0.0534(9) |
0.25 |
0.1298(8) |
0.0087(41) |
0.0048(41) |
0.0024(38) |
0 |
0.0027(34) |
0 |
|
O5 |
0.0425(9) |
0.75 |
0.1477(8) |
0.0017(16) |
|||||
|
O6 |
0.0677(9) |
0.75 |
0.4085(8) |
0.0062(17) |
|||||
|
O7 |
0.5163(10) |
0.75 |
0.1821(8) |
0.0131(44) |
0.0106(45) |
0.0043(40) |
0 |
0.0038(35) |
0 |
|
O8 |
0.5259(10) |
0.25 |
0.3075(8) |
0.0103(29) |
|||||
|
O9 |
0.6229(9) |
0.25 |
0.0978(9) |
0.0042(43) |
0.0193(49) |
0.0129(44) |
0 |
0.0031(37) |
0 |
|
O10 |
0.0840(9) |
0.25 |
0.4294(8) |
0.0043(17) |
CC13a
|
sito |
x/a |
y/b |
z/c |
U 11 |
U 22 |
U 33 |
U 12 |
U 13 |
U 23 |
|
A(1) |
0.7564(1) |
0.75 |
0.1057(1) |
0.0118(5) |
0.0083(5) |
0.0086(5) |
0 |
0.0066(4) |
0 |
|
A(2) |
0.6045(1) |
0.75 |
0.4240(1) |
0.0111(5) |
0.0184(6) |
0.0076(5) |
0 |
0.0031(4) |
0 |
|
T(1) |
0.3402(2) |
0.75 |
0.0480(1) |
0.0045(6) |
0.0044(6) |
0.0044(6) |
0 |
0.0014(5) |
0 |
|
T(2) |
0.6845(2) |
0.25 |
0.2736(2) |
0.0049(6) |
0.0051(7) |
0.0045(6) |
0 |
0.0015(5) |
0 |
|
T(3) |
0.1849(2) |
0.75 |
0.3188(1) |
0.0036(6) |
0.0058(6) |
0.0041(6) |
0 |
0.0015(5) |
0 |
|
M(1) |
0 |
0 |
0 |
0.0063(6) |
0.0047(7) |
0.005(6) |
0.0000(5) |
0.0021(5) |
0.0009(5) |
|
M(2) |
0 |
0 |
0.5 |
0.0051(6) |
0.0054(7) |
0.0066(7) |
0.0001(5) |
0.0023(5) |
0.0002(5) |
|
M(3) |
0.2950(1) |
0.25 |
0.2250(1) |
0.0048(4) |
0.0067(4) |
0.0061(4) |
0 |
0.0015(3) |
0 |
|
O1 |
0.2349(3) |
0.0040(4) |
0.0407(2) |
0.0081(11) |
0.0047(10) |
0.0088(11) |
0.0008(10) |
0.0034(9) |
0.0010(10) |
|
O2 |
0.3050(3) |
0.9818(4) |
0.3353(2) |
0.0079(11) |
0.0070(11) |
0.0068(11) |
-0.0027(9) |
0.0027(9) |
-0.0003(9) |
|
O3 |
0.7956(3) |
0.0153(5) |
0.3382(3) |
0.0068(10) |
0.0063(11) |
0.0092(11) |
0.0001(9) |
0.0002(9) |
-0.0014(14) |
|
O4 |
0.0548(4) |
0.25 |
0.1310(4) |
0.0055(16) |
0.0069(17) |
0.0063(16) |
0 |
0.0028(14) |
0 |
|
O5 |
0.0424(4) |
0.75 |
0.1466(3) |
0.0050(15) |
0.0039(15) |
0.0046(15) |
0 |
0.0017(13) |
0 |
|
O6 |
0.0690(4) |
0.75 |
0.4079(4) |
0.0089(17) |
0.0062(17) |
0.0066(16) |
0 |
0.0055(14) |
0 |
|
O7 |
0.5156(4) |
0.75 |
0.1819(4) |
0.0052(15) |
0.0092(17) |
0.0080(16) |
0 |
0.0017(13) |
0 |
|
O8 |
0.5260(4) |
0.25 |
0.3082(4) |
0.0121(18) |
0.0158(19) |
0.0098(17) |
0 |
0.0089(15) |
0 |
|
O9 |
0.6262(4) |
0.25 |
0.0984(4) |
0.0155(20) |
0.0192(21) |
0.0079(17) |
0 |
0.0070(16) |
0 |
|
O10 |
0.0844(4) |
0.25 |
0.4301(4) |
0.0091(16) |
0.0072(17) |
0.0059(16) |
0 |
0.0036(14) |
0 |