Table 5 to be deposited

Table 5a. Atomic displacement parameters (standard deviations in parentheses) for henritermierite at 100 K
atom U11 U22 U33 U12 U13 U23
Mn1 0.00299(9) 0.00320(9) 0.00265(8) 0.00041(6) -0.00043(5) -0.00043(5)
Ca1 0.0034(1) 0.0041(1) 0.0042(1) 00 -0.00074(6)
Ca2 0.00454(9) 0.00454(9) 0.0043(1) -0.0011(1) 00
Si1 0.0027(2) 0.0037(2) 0.0030(1) 00 -0.0004(1)
O1 0.0057(3) 0.0045(3) 0.0034(2) -0.0005(2) 0.0002(2) -0.0008(2)
O2 0.0047(3) 0.0050(3) 0.0049(2) -0.0011(2) 0.0007(2) 0.0008(2)
O3 0.0058(5) 0.0054(5) 0.0052(4) -0.0006(3) 0.0013(3) -0.0003(3)

Table 5b. Atomic displacement parameters (standard deviations in parentheses) for henritermierite at 293 K
atom U11 U22 U33 U12 U13 U23
Mn1 0.00571(7) 0.00572(7) 0.00478(6) 0.00100(5) -0.00063(4) -0.00075(4)
Ca1 0.00605(8) 0.00740(9) 0.00775(8) 00 -0.00111(6)
Ca2 0.00918(7) 0.00918(7) 0.0072(1) -0.00300(9) 00
Si1 0.0045(1) 0.0057(1) 0.0046(1) 00 -0.00035(8)
O1 0.0094(2) 0.0070(2) 0.0056(2) -0.0009(2) 0.0003(2) -0.0011(2)
O2 0.0071(2) 0.0085(2) 0.0074(2) -0.0018(2) 0.0008(2) 0.0012(2)
O3 0.0093(3) 0.0071(3) 0.0083(3) -0.0014(2) 0.0022(2) -0.0007(2)

Anisotropic displacement parameters are given in the form exp (-22[h2(a*)2U11 + k2(b*)2U22 + …+ 2hka*b*U12])

Table 5c. Atomic displacement parameters (standard deviations in parentheses) for henritermierite at 8.6 GPa.
atom1122 3312 1323
Mn10.00133(10)0.00149(10) 0.00164(10)0.00018(35) -0.00015(35)0.00009(22)
Ca10.00149(21)0.00172(22) 0.00190(28)00 0.00009(38)
Ca20.00172(16)0.00172(16) 0.00173(25)-0.00090(65) 00

Anisotropic displacement parameters are given in the form exp [-(h211 + k222 + l233 + 2hk12 + 2hl13 + 2kl23)]