Materials Data on Ba(SbS2)2 by Materials Project

Ba(SbS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.72 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.84 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.97 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.98 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Sb3+ atom to form distorted SBa4Sb trigonal bipyramids that share corners with four equivalent SBa4Sb trigonal bipyramids, a cornercorner with one SBa2Sb2 trigonal pyramid, and edges with two equivalent SBa2Sb2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two Sb3+ atoms to form distorted SBa2Sb2 trigonal pyramids that share a cornercorner with one SBa4Sb trigonal bipyramid, corners with two equivalent SBa2Sb2 trigonal pyramids, and edges with two equivalent SBa4Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms.

Ba(SbS₂)₂结晶于单斜晶系P2₁/c空间群，其结构为三维骨架。存在两个非等价的Ba²+晶位：在第一个Ba²+晶位中，Ba²+采取8配位几何构型，与8个S²-原子成键，Ba–S键长分布范围为3.19~3.44埃；在第二个Ba²+晶位中，Ba²+采取9配位几何构型，与9个S²-原子成键，Ba–S键长分布范围为3.28~3.72埃。存在四个非等价的Sb³+晶位：在第一个Sb³+晶位中，Sb³+以畸变矩形跷跷板型配位结构与4个S²-原子成键，Sb–S键长分布范围为2.46~2.84埃；在第二个Sb³+晶位中，Sb³+与5个S²-原子成键，形成共边SbS₅四方锥结构，Sb–S键长分布范围为2.50~2.97埃；在第三个Sb³+晶位中，Sb³+以矩形跷跷板型配位结构与4个S²-原子成键，Sb–S键长分布范围为2.44~2.98埃；在第四个Sb³+晶位中，Sb³+采取4配位构型，与3个S²-原子成键，Sb–S键长分布范围为2.48~2.51埃。存在八个非等价的S²-晶位：在第一个S²-晶位中，S²-与4个Ba²+和1个Sb³+原子成键，形成畸变的SBa₄Sb三角双锥结构，该结构与4个等价的SBa₄Sb三角双锥共顶点，与1个SBa₂Sb₂三角锥共1个顶点，并与2个等价的SBa₂Sb₂三角锥共边；在第二个S²-晶位中，S²-与2个等价的Ba²+和2个Sb³+原子成键，形成畸变的SBa₂Sb₂三角锥结构，该结构与1个SBa₄Sb三角双锥共1个顶点，与2个等价的SBa₂Sb₂三角锥共顶点，并与2个等价的SBa₄Sb三角双锥共边；在第三个S²-晶位中，S²-采取5配位几何构型，与4个Ba²+和1个Sb³+原子成键；在第四个S²-晶位中，S²-采取5配位几何构型，与2个Ba²+和3个Sb³+原子成键；在第五个S²-晶位中，S²-采取4配位几何构型，与1个Ba²+和2个Sb³+原子成键；在第六个S²-晶位中，S²-以畸变跷跷板型配位结构与2个Ba²+和2个Sb³+原子成键；在第七个S²-晶位中，S²-以畸变T型配位结构与3个Sb³+原子成键；在第八个S²-晶位中，S²-采取4配位几何构型，与2个等价的Ba²+和2个Sb³+原子成键。