Table 5 (for deposit). Anisotropic displacement parameters of P4nc vesuvianite from N’chwaning (displacement parameters of sites related by P4/nnc pseudo-symmetry were constrained to each other)
|
atom |
U11 |
U22 |
U33 |
U12 |
U13 |
U23 |
|
Al1 |
0.0067(4) |
0.0055(4) |
0.0111(4) |
0.0001(3) |
0.0005(3) |
0.0007(3) |
|
Al2a |
0.0067(3) |
0.0074(3) |
0.0077(4) |
0.0000(2) |
0.0011(2) |
-0.0002(2) |
|
Al2b |
0.0067(3) |
0.0074(3) |
0.0077(4) |
0.0000(2) |
0.0011(2) |
0.0002(2) |
|
Ca1 |
0.0123(5) |
0.0095(5) |
0.0084(5) |
0 |
0 |
0 |
|
Ca2a |
0.0082(2) |
0.0112(2) |
0.0087(3) |
0.0007(2) |
-0.0004(2) |
-0.0001(2) |
|
Ca2b |
0.0082(2) |
0.0112(2) |
0.0087(3) |
-0.0007(2) |
-0.0004(2) |
0.0001(2) |
|
Ca3a |
0.0127(2) |
0.0121(2) |
0.0184(3) |
0.0028(2) |
0.0034(2) |
0.0046(2) |
|
Ca3b |
0.0121(2) |
0.0127(2) |
0.0184(3) |
-0.0028(2) |
-0.0046(2) |
0.0034(2) |
|
O1a |
0.0092(7) |
0.0079(7) |
0.0082(7) |
0.0000(5) |
0.0009(5) |
0.0003(6) |
|
O1b |
0.0092(7) |
0.0079(7) |
0.0082(7) |
0.0000(5) |
0.0009(5) |
-0.0003(6) |
|
O2a |
0.0098(7) |
0.0096(7) |
0.0083(7) |
0.0007(5) |
-0.0002(6) |
0.0002(5) |
|
O2b |
0.0096(7) |
0.0098(7) |
0.0083(7) |
-0.0007(5) |
0.0002(5) |
0.0002(6) |
|
O3a |
0.0079(7) |
0.0098(7) |
0.0079(7) |
-0.0001(5) |
0.0001(6) |
0.0006(5) |
|
O3b |
0.0079(7) |
0.0098(7) |
0.0079(7) |
0.0001(5) |
0.0001(6) |
-0.0006(5) |
|
O4a |
0.0074(7) |
0.0080(7) |
0.0089(8) |
-0.0010(5) |
-0.0006(5) |
-0.0002(5) |
|
O4b |
0.0074(7) |
0.0080(7) |
0.0089(8) |
0.0010(5) |
-0.0006(5) |
0.0002(5) |
|
O5a |
0.0089(7) |
0.0099(7) |
0.0095(8) |
-0.0012(5) |
0.0009(6) |
-0.0009(6) |
|
O5b |
0.0089(7) |
0.0099(7) |
0.0095(8) |
0.0012(5) |
0.0009(6) |
0.0009(6) |
|
O6a |
0.0099(7) |
0.0170(9) |
0.0125(8) |
0.0033(6) |
-0.0027(6) |
-0.0027(7) |
|
O6b |
0.0099(7) |
0.0170(9) |
0.0125(8) |
-0.0033(6) |
-0.0027(6) |
0.0027(7) |
|
O7a |
0.0104(7) |
0.0178(8) |
0.0135(8) |
0.0028(6) |
0.0016(6) |
0.0015(6) |
|
O7b |
0.0104(7) |
0.0178(8) |
0.0135(8) |
0.0028(6) |
0.0016(6) |
0.0015(6) |
|
O8a |
0.0065(7) |
0.0085(7) |
0.0110(8) |
-0.0003(5) |
-0.0006(6) |
0.0016(6) |
|
O8b |
0.0065(7) |
0.0085(7) |
0.0110(8) |
0.0003(5) |
-0.0006(6) |
-0.0016(6) |
|
O9 |
0.0113(6) |
0.0113(6) |
0.008(1) |
-0.0011(8) |
-0.0010(6) |
0.0010(6) |
|
O10b |
0.014(1) |
0.014(1) |
0.017(2) |
0 |
0 |
0 |
|
O10a |
0.014(1) |
0.014(1) |
0.017(2) |
0 |
0 |
0 |
|
O11a |
0.0086(7) |
0.0092(7) |
0.0066(7) |
0.0001(6) |
-0.0010(5) |
-0.0005(5) |
|
O11b |
0.0086(7) |
0.0092(7) |
0.0066(7) |
-0.0001(6) |
-0.0010(5) |
0.0005(5) |
|
Y’3a |
0.0059(4) |
0.0059(4) |
0.0111(9) |
0 |
0 |
0 |
|
X’4a |
0.0080(5) |
0.0080(5) |
0.021(1) |
0 |
0 |
0 |
Table 6 (for deposit). Interatomic distances of P4nc vesuvianite from N’chwaning
Si1- O1b 2x 1.644(4)
O1a 2x 1.649(4)
mean 1.647
Si2a- O7b 1.621(4)
O3a 1.642(4)
O2a 1.640(4)
O4a 1.682(4)
mean 1.646
Si2b- O7a 1.613(4)
O3b 1.638(3)
O2b 1.645(4)
O4b 1.675(4)
mean 1.643
Si3a O6b 1.590(3)
O8a 1.608(4)
O5b 1.632(4)
O9 1.662(4)
mean 1.623
Si3b- O6a 1.612(3)
O8b 1.634(4)
O5a 1.638(4)
O9 1.654(4)
mean 1.635
Al1- O8b 1.850(4)
O8a 1.876(4)
O11a 1.859(4)
O11b 1.885(4)
O4b 1.950(4)
O4a 1.946(4)
mean 1.894
Al2a- O2b 1.870(4)
O11a 1.889(4)
O1b 1.879(4)
O3a 1.915(4)
O5b 1.935(4)
O4b 2.051(4)
mean 1.923
Al2b- O2a 1.878(4)
O11b 1.885(3)
O1a 1.893(4)
O3b 1.926(3)
O5a 1.979(4)
O4a 2.036(4()
mean 1.933
Ca1a- O1a 2x 2.335(4)
O1b 2x 2.327(4)
O2a 2x 2.526(4)
O2b 2x 2.508(2)
mean 2.424
Ca2a- O8b 2.313(3)
O5a 2.320(3)
O3a 2.384(4)
O2b 2.433(4)
O5b 2.423(4)
O4b 2.425(4)
O1a 2.461(3)
O6a 2.999(3)
mean 2.470
Ca2b- O8a 2.316(4)
O5b 2.332(4)
O3b 2.374(4)
O2a 2.411(4)
O5a 2.438(4)
O4a 2.463(4)
O1b 2.502(3)
O6b 2.834(4)
mean 2.459
Ca3a- O7b 2.363(4)
O6a 2.460(4)
O3a 2.446(3)
O11a 2.462(4)
O7b 2.507(4)
O10a 2.570(2)
O8b 2.575(4)
O7a 2.576(4)
O6a 2.935(4)
mean 2.544
Ca3b- O7a 2.364(4)
O6b 2.425(3)
O3b 2.458(3)
O11b 2.516(4)
O7a 2.518(4)
O10b 2.544(2)
O8a 2.569(4)
O7b 2.615(4)
O6b 2.964(3)
mean 2.553
X’4a- O6b 4x 2.361(4)
O9 4x 2.590(3)
mean 2.476
X’4b- O6a 4x 2.266(8)
O9 4x 2.617(7)
mean 2.442
Y’3a- O6a 4x 2.002(3)
O10a 2.327(8)
mean 2.067
Y’3b- O6b 4x 2.125(4)
O10b 2.14(1)
mean 2.128
O11a- H11a 1.08(5)
H11a- H11b 1.53(7)
H11a- O7b 2.10(5)
H11a- O7a 2.24(5)
H11a O11b 2.12(5)
O11b- H11b 0.89(5)
H11b- O11a 2.30(5)
H11b- O5a 2.54(5)
Table 8 (for deposit). Anisotropic displacement parameters of P4/n vesuvianite from Asbestos
|
atom |
U11 |
U22 |
U33 |
U12 |
U13 |
U23 |
|
Si1a |
0.0068(8) |
0.0068(8) |
0.006(1) |
0 |
0 |
0 |
|
Si1b |
0.0102(8) |
0.0102(8) |
0.005(1) |
0 |
0 |
0 |
|
Si2a |
0.0064(8) |
0.0071(8) |
0.0075(7) |
0.0010(6) |
0.0003(5) |
0.0001(6) |
|
Si2b |
0.0079(8) |
0.0044(8) |
0.0060(7) |
0.0005(6) |
-0.0007(5) |
0.0003(6) |
|
Si3a |
0.0087(8) |
0.0053(7) |
0.0074(6) |
-0.0007(6) |
-0.0002(5) |
0.0004(5) |
|
Si3b |
0.0095(7) |
0.0052(7) |
0.0055(6) |
0.0004(5) |
-0.0005(5) |
-0.0005(6) |
|
Al1a |
0.007(1) |
0.007(1) |
0.0074(9) |
0.0006(9) |
0.0010(9) |
-0.0015(9) |
|
Al1b |
0.006(1) |
0.005(1) |
0.0076(9) |
-0.0005(8) |
-0.0002(9) |
-0.0005(9) |
|
Al2a |
0.0081(8) |
0.0067(9) |
0.0086(7) |
-0.0003(7) |
0.0001(6) |
0.0010(6) |
|
Al2b |
0.0056(8) |
0.0069(9) |
0.0069(7) |
0.0000(6) |
0.0008(6) |
0.0013(6) |
|
Ca1 |
0.0115(4) |
0.0064(4) |
0.0062(4) |
-0.0010(9) |
0 |
0 |
|
Ca2a |
0.0095(6) |
0.0070(6) |
0.0076(5) |
0.0005(5) |
-0.0003(4) |
0.0000(4) |
|
Ca2b |
0.0067(6) |
0.0099(6) |
0.0082(5) |
-0.0001(5) |
-0.0015(4) |
0.0007(4) |
|
Ca3a |
0.0103(6) |
0.0101(6) |
0.0185(5) |
0.0021(4) |
-0.0033(4) |
-0.0034(4) |
|
Ca3b |
0.0096(6) |
0.0110(5) |
0.0166(5) |
-0.0017(4) |
-0.0052(4) |
0.0028(4) |
|
O1a |
0.010(2) |
0.007(2) |
0.006(1) |
0.001(1) |
0.001(1) |
-0.002(1) |
|
O1b |
0.008(2) |
0.013(2) |
0.006(1) |
0.000(1) |
-0.001(1) |
-0.001(1) |
|
O2a |
0.008(2) |
0.009(2) |
0.007(1) |
0.002(2) |
-0.001(1) |
-0.001(1) |
|
O2b |
0.008(2) |
0.010(2) |
0.011(2) |
0.000(2) |
-0.003(2) |
0.003(1) |
|
O3a |
0.009(2) |
0.007(2) |
0.009(2) |
0.003(1) |
0.000(1) |
-0.001(1) |
|
O3b |
0.010(2) |
0.008(2) |
0.008(2) |
0.001(2) |
0.001(1) |
0.000(1) |
|
O4a |
0.009(2) |
0.006(2) |
0.010(2) |
0.000(2) |
0.004(1) |
0.000(1) |
|
O4b |
0.011(2) |
0.009(2) |
0.005(2) |
-0.001(2) |
0.001(1) |
0.001(1) |
|
O5a |
0.016(2) |
0.011(2) |
0.008(2) |
-0.002(2) |
-0.003(1) |
-0.001(1) |
|
O5b |
0.013(2) |
0.006(2) |
0.009(2) |
0.004(1) |
0.000(1) |
0.001(1) |
|
O6a |
0.015(2) |
0.010(2) |
0.014(2) |
0.004(1) |
0.000(1) |
0.002(1) |
|
O6b |
0.016(2) |
0.009(2) |
0.011(2) |
-0.001(1) |
-0.004(1) |
0.002(1) |
|
O7a |
0.008(2) |
0.012(2) |
0.014(2) |
0.001(1) |
0.002(1) |
0.000(1) |
|
O7b |
0.006(2) |
0.013(2) |
0.013(2) |
0.004(2) |
0.002(1) |
-0.003(1) |
|
O8a |
0.004(2) |
0.007(2) |
0.014(2) |
-0.003(2) |
0.000(1) |
0.002(1) |
|
O8b |
0.012(2) |
0.007(2) |
0.010(2) |
0.000(2) |
-0.003(1) |
-0.005(1) |
|
O9 |
0.010(2) |
0.013(2) |
0.007(1) |
0.001(1) |
0.001(1) |
0.003(1) |
|
O10a |
0.015(2) |
0.015(2) |
0.004(3) |
0 |
0 |
0 |
|
O10b |
0.014(2) |
0.014(2) |
0.023(4) |
0 |
0 |
0 |
|
O11a |
0.013(2) |
0.012(2) |
0.007(2) |
-0.003(2) |
-0.003(2) |
-0.002(2) |
|
O11b |
0.008(2) |
0.014(2) |
0.008(2) |
-0.001(2) |
-0.001(2) |
-0.001(2) |
|
X’4a |
0.0064(8) |
0.0064(8) |
0.015(1) |
0 |
0 |
0 |
|
Y’3a |
0.0049(6) |
0.0049(6) |
0.016(1) |
0 |
0 |
0 |
Table 9 (for deposit). Interatomic distances of P4/n vesuvianite from Quebec
Si1a - O1a 4x 1.642(3)
Si1b - O1b 4x 1.649(3)
Si2a - O7a 1.622(4)
O3a 1.641(4)
O2a 1.656(4)
O4a 1.673(4)
mean 1.648
Si2b- O7b 1.613(4)
O3b 1.638(4)
O2b 1.634(4)
O4b 1.676(3)
mean 1.643
Si3a- O6a 1.615(4)
O8a 1.622(4)
O5a 1.629(4)
O9 1.677(4)
mean 1.638
Si3b- O6b 1.589(3)
O8b 1.614(4)
O5b 1.633(4)
O9 1.646(4)
mean 1.621
Al1a- O11a 2x 1.863(3)
O8a 2x 1.883(3)
O4a 2x 1.950(3)
mean 1.899
Al1b- O11b 2x 1.862(3)
O8b 2x 1.872(3)
O4b 2x 1.941(3)
mean 1.892
Al2a- O1a 1.918(4)
O11a 1.935(4)
O2b 1.936(4)
O3a 1.966(4)
O5a 2.026(4)
O4a 2.076(4)
mean 1.976
Al2b- O1b 1.899(4)
O11b 1.903(4)
O2a 1.872(4)
O3b 1.929(4)
O5b 1.957(4)
O4b 2.051(3)
mean 1.935
Ca1- O1a 2x 2.324(3)
O1b 2x 2.338(3)
O2a 2x 2.499(4)
O2b 2x 2.533(4)
mean 2.424
Ca2a- O8a 2.316(3)
O5a 2.329(4)
O3a 2.368(4)
O4a 2.412(4)
O5b 2.429(3)
O2a 2.448(4)
O1a 2.455(4)
O6a 3.037(4)
mean 2.474
Ca2b O8b 2.329(4)
O5b 2.340(4)
O3b 2.379(4)
O4b 2.476(4)
O5a 2.455(3)
O2b 2.409(4)
O1b 2.497(4)
O6b 2.842(4)
mean 2.465
Ca3a O7a 2.357(4)
O3a 2.435(4)
O11a 2.454(4)
O7a 2.487(4)
O7b 2.531(4)
O6a 2.579(3)
O10a 2.593(1)
O8a 2.635(3)
O6a 3.019(4)
mean 2.566
Ca3b- O7b 2.408(4)
O3b 2.466(4)
O11b 2.564(4)
O7b 2.497(4)
O7a 2.630(3)
O6b 2.390(3)
O10b 2.526(2)
O8b 2.612(4)
O6b 2.973(3)
mean 2.563
X’4a- O6b 4x 2.375(4)
O9 4x 2.593(3)
mean 2.487
X’4b- O6a 4x 2.251(7)
O9 4x 2.599(7)
mean 2.44
Y’3a- O10a 1.884(6)
O6a 4x 1.994(4)
mean 1.972
Y’3b- O10b 2.14(1)
O6b 4x 2.148(4)
mean 2.146
O11a- H11a 0.97(4)
H11a- H11b 1.71(7)
H11a- O11b 2.35(5)
H11a- O5a 2.43(5)
O11b- H11b 0.82(5)
H11b- O7b 2.23(5)
H11b- O7a 2.46(5)
H11b- O11a 2.32(5)