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. 2023 May 2;3(3):158–170. doi: 10.1021/acsorginorgau.3c00006

Table 3. Anisotropic Thermal Parameters Uij (Å2) for the Sulfide and the Selenide Derivatives.

atom U11 U22 U33 U12 U13 U23
Ba7S(VS3O)2(S2)3
Ba1 0.0151(4) 0.0151(4) 0.0237(6) 0.0076(2) 0 0
Ba2 0.0136(4) 0.0173(2) 0.0164 (2) 0.0074(2) 0.0009(2) 0.0033(2)
S1 0.0173(15) 0.0173(15) 0.033(3) 0.0087(8) 0 0
S2 0.0177(13) 0.0162(14) 0.0168(13) 0.0093(12) 0 0
S3 0.0169(14) 0.0158(14) 0.0152(12) 0.0074(11) 0 0
V1 0.0146(7) 0.0146(7) 0.0089(10) 0.0073(3) 0 0
S4 0.0179(10) 0.0198(10) 0.0231(10) 0.0095(9) 0.0049(8) 0.0019(8)
O1 0.018(3) 0.018(3) 0.004(4) 0.0092(14) 0 0
Ba7V2O2S9.304Se3.696
Ba1 0.0174(1) 0.0147(1) 0.0173(1) 0.0071(1) –0.0032(1) –0.0009(1)
Ba2 0.0153(2) 0.0153(2) 0.0269(3) 0.0076(1) 0 0
Se1 0.0150(5) 0.0150(5) 0.0182(8) 0.0075(3) 0 0
S1 0.0150(5) 0.0150(5) 0.0182(8) 0.0075(3) 0 0
Se2 0.0149(4) 0.0174(4) 0.0137(4) 0.0092(4) 0 0
S2 0.0149(4) 0.0174(4) 0.0137(4) 0.0092(4) 0 0
Se3 0.0185(4) 0.0181(5) 0.0181(4) 0.0081(4) 0 0
S3 0.0185(4) 0.0181(5) 0.0181(4) 0.0081(4) 0 0
V1 0.0171(4) 0.0171(4) 0.0099(5) 0.0085(2) 0 0
S4 0.0238(6) 0.0250(6) 0.0286(6) 0.0152(6) –0.0061(4) 0.0004(5)
O1 0.0128(14) 0.0128(14) 0.009(2) 0.0064(7) 0 0
Ba7V2O2S7.15Se5.85
Ba1 0.0149(1) 0.0139(1) 0.0148(1) 0.0065(1) –0.0013(1) –0.0006(1)
Ba2 0.0147(1) 0.0147(1) 0.0281(2) 0.0073(1) 0 0
Se1 0.0136(2) 0.0136(2) 0.0155(3) 0.0068(1) 0 0
S1 0.0136(2) 0.0136(2) 0.0155(3) 0.0068(1) 0 0
Se2 0.0141(1) 0.0137(1) 0.0144(1) 0.0060(1) 0 0
S2 0.0141(1) 0.0137(1) 0.0144(1) 0.0060(1) 0 0
Se3 0.0160(1) 0.0174(2) 0.0155(2) 0.0094(1) 0 0
S3 0.0160(1) 0.0174(2) 0.0155(2) 0.0094(1) 0 0
V1 0.0157(2) 0.0157(2) 0.0090(2) 0.0078(1) 0 0
S4 0.0210(3) 0.0223(3) 0.0247(3) 0.0130(2) –0.0057(2) 0.0006(2)
O1 0.0152(7) 0.0152(7) 0.0082(10) 0.0076(3) 0 0
Ba7V2O2S6.85Se6.15
Ba1 0.0114(3) 0.0099(3) 0.0119(3) 0.0046(2) 0.0007(2) –0.0005(2)
Ba2 0.0120(4) 0.0120(4) 0.0267(7) 0.0060(2) 0 0
Se1 0.0139(7) 0.0139(7) 0.0175(10) 0.0069(3) 0 0
S1 0.0139(7) 0.0139(7) 0.0175(10) 0.0069(3) 0 0
Se2 0.0110(6) 0.0124(6) 0.0101(6) 0.0064(5) 0 0
S2 0.0110(6) 0.0124(6) 0.0101(6) 0.0064(5) 0 0
Se3 0.0118(6) 0.0145(7) 0.0104(6) 0.0067(5) 0 0
S3 0.0118(6) 0.0145(7) 0.0104(6) 0.0067(5) 0 0
V1 0.0084(7) 0.0084(7) 0.0099(10) 0.0042(3) 0 0
S4 0.0153(10) 0.0115(10) 0.0183(10) 0.0078(9) –0.0007(9) 0.0039(8)
O1 0.013(3) 0.013(3) 0.004(4) 0.0065(15) 0 0