Table 4 (for deposit). Anisotropic displacement parameters for vesuvianite NC14-2 in space group P4/n.
|
atom |
U11 |
U22 |
U33 |
U12 |
U13 |
U23 |
|
Ca1 |
0.0116(6) |
0.0070(6) |
0.0073(6) |
0.000(1) |
0 |
0 |
|
Ca2a |
0.0090(8) |
0.0093(8) |
0.0096(7) |
0.0021(6) |
-0.0004(6) |
0.0008(6) |
|
Ca2b |
0.0066(8) |
0.0145(9) |
0.0053(7) |
-0.0001(6) |
-0.0016(6) |
0.0002(5) |
|
Ca3a |
0.018(1) |
0.0113(9) |
0.0208(8) |
0.0084(6) |
-0.0061(7) |
-0.0051(6) |
|
Ca3b |
0.0106(8) |
0.0165(9) |
0.0160(7) |
-0.0010(6) |
-0.0065(6) |
0.0040(6) |
|
O1a |
0.007(3) |
0.005(2) |
0.011(2) |
0.001(2) |
-0.003(2) |
-0.001(2) |
|
O1b |
0.012(3) |
0.018(3) |
0.007(2) |
0.000(2) |
0.004(2) |
0.003(2) |
|
O2a |
0.009(3) |
0.010(3) |
0.006(2) |
-0.001(2) |
0.000(2) |
0.000(2) |
|
O2b |
0.011(3) |
0.011(3) |
0.012(2) |
0.000(2) |
-0.002(2) |
0.004(2) |
|
O3a |
0.009(3) |
0.016(3) |
0.009(2) |
-0.001(2) |
-0.002(2) |
-0.003(2) |
|
O3b |
0.010(3) |
0.007(3) |
0.005(2) |
-0.003(2) |
-0.002(2) |
0.001(2) |
|
O4a |
0.009(3) |
0.009(3) |
0.015(3) |
0.005(2) |
0.009(2) |
0.000(2) |
|
O4b |
0.013(3) |
0.013(3) |
0.007(2) |
0.002(2) |
0.005(2) |
0.001(2) |
|
O5a |
0.017(3) |
0.013(3) |
0.005(2) |
-0.009(2) |
0.002(2) |
-0.003(2) |
|
O5b |
0.015(3) |
0.010(3) |
0.015(3) |
0.005(2) |
0.004(2) |
0.000(2) |
|
O6a |
0.029(3) |
0.004(3) |
0.013(2) |
0.002(2) |
0.002(2) |
0.007(2) |
|
O6b |
0.019(3) |
0.014(3) |
0.011(2) |
-0.006(2) |
-0.006(2) |
-0.003(2) |
|
O7a |
0.011(3) |
0.013(3) |
0.019(3) |
0.000(2) |
0.003(2) |
-0.006(2) |
|
O7b |
0.010(3) |
0.023(3) |
0.010(2) |
0.005(2) |
0.001(2) |
0.005(2) |
|
O8a |
0.006(3) |
0.009(3) |
0.010(2) |
-0.003(2) |
0.001(2) |
0.001(2) |
|
O8b |
0.014(3) |
0.006(3) |
0.013(2) |
-0.001(2) |
-0.001(2) |
-0.005(2) |
|
O9 |
0.013(3) |
0.013(3) |
0.005(1) |
0.001(1) |
0.002(2) |
0.002(2) |
|
O10a |
0.031(4) |
0.031(4) |
0.010(5) |
0 |
0 |
0 |
|
O10b |
0.024(4) |
0.024(4) |
0.026(6) |
0 |
0 |
0 |
|
O11a |
0.015(3) |
0.008(3) |
0.004(2) |
-0.001(2) |
-0.004(2) |
0.002(2) |
|
O11b |
0.009(3) |
0.010(3) |
0.011(2) |
-0.002(2) |
0.001(2) |
0.005(2) |
|
CaX’4a |
0.010(1) |
0.010(1) |
0.019(2) |
0 |
0 |
0 |
|
MnY’3a |
0.014(1) |
0.014(1) |
0.017(1) |
0 |
0 |
0 |
Table 5. (for deposit) Interatomic distances of P4/n vesuvianite NC14-2 from N’chwaning mine
Si1a - O1a 4x 1.659(5)Si1b - O1b 4x 1.670(5)Si2a - O7a 1.621(6) O3a 1.655(5) O2a 1.662(6) O4a 1.677(5) mean 1.654Si2b- O7b 1.609(6) O3b 1.637(5) O2b 1.640(6) O4b 1.683(5) mean 1.642Si3a- O6a 1.608(5) O8a 1.620(5) O5a 1.631(6) O9 1.668(6) mean 1.632Si3b- O6b 1.606(5) O8b 1.618(5) O5b 1.627(5) O9 1.654(5) mean 1.626Al1a- O11a 2x 1.871(5) O8a 2x 1.905(5) O4a 2x 1.970(5) mean 1.915Al1b- O11b 2x 1.891(5) O8b 2x 1.874(5) O4b 2x 1.960(5) mean 1.908Al2a- O1a 1.945(5) O11a 1.868(5) O2b 1.940(5) O3a 1.965(5) O5a 2.025(6) O4a 2.035(5) mean 1.963Al2b- O1b 1.896(6) O11b 1.870(6) O2a 1.882(5) O3b 1.953(5) O5b 1.953(6) O4b 2.026(5) mean 1.930
Ca1- O1a 2x 2.330(5)
O1b 2x 2.332(5)
O2a 2x 2.490(6)
O2b 2x 2.539(6)
mean 2.423
Ca2a- O8a 2.320(5)
O5a 2.319(5)
O3a 2.366(5)
O4a 2.427(5)
O5b 2.414(5)
O2a 2.460(5)
O1a 2.478(5)
O6a 3.007(6)
mean 2.474
Ca2b O8b 2.308(5)
O5b 2.354(5)
O3b 2.381(5)
O4b 2.449(5)
O5a 2.446(5)
O2b 2.403(6)
O1b 2.520(6)
O6b 2.860(6)
mean 2.465
Ca3a O7a 2.373(5)
O3a 2.429(5)
O11a 2.443(5)
O7a 2.511(5)
O7b 2.543(5)
O6a 2.556(5)
O10a 2.633(1)
O8a 2.590(5)
O6a 3.03(1)
mean 2.490
Ca3b- O7b 2.381(5)
O3b 2.481(5)
O11b 2.497(5)
O7b 2.381(5)
O7a 2.563(5)
O6b 2.450(5)
O10b 2.582(2)
O8b 2.595(5)
O6b 2.996(5)
mean 2.468
X’4a- O6b 4x 2.347(6)
O9 4x 2.604(4)
mean 2.476
X’4b- O6a 4x 2.264(7)
O9 4x 2.609(6)
mean 2.437
Y’3a- O10a 2.09(1)
O6a 4x 2.009(6)
mean 2.025
Y’3b- O10b 2.25(1)
O6b 4x 2.118(6)
mean 2.144