Materials Data on Pr4InSbS9 by Materials Project

Pr4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with three equivalent PrS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.84–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share a cornercorner with one PrS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.85–2.92 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.18 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four PrS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. 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 2.48–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the third S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SPr3In tetrahedra. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms.

Pr₄InSbS₉晶体结晶于四方晶系P4₃2₁2空间群。该晶体为三维骨架结构，包含4个不等价的Pr³+格位。
在第一个Pr³+格位中，Pr³+与6个S²-离子配位，形成畸变的PrS₆五角锥结构单元；该结构单元与3个等价的PrS₆五角锥共享顶点，与2个等价的InS₄四面体共享顶点，并与3个等价的PrS₆五角锥共享棱边。Pr–S键的键长分布范围为2.84~2.95 Å。
在第二个Pr³+格位中，Pr³+与6个S²-离子配位，形成畸变的PrS₆五角锥结构单元；该结构单元与1个PrS₆五角锥共享顶点，与2个等价的InS₄四面体共享顶点，并与3个等价的PrS₆五角锥共享棱边。Pr–S键的键长分布范围为2.85~2.92 Å。
在第三个Pr³+格位中，Pr³+采用6配位几何构型，与6个S²-离子配位，Pr–S键的键长分布范围为2.82~2.93 Å。
在第四个Pr³+格位中，Pr³+采用7配位几何构型，与7个S²-离子配位，Pr–S键的键长分布范围为2.84~3.18 Å。
In³+与4个S²-离子配位，形成InS₄四面体结构单元；该结构单元与4个PrS₆五角锥共享顶点，并与1个InS₄四面体共享顶点。In–S键的键长分布范围为2.48~2.51 Å。
Sb³+采用畸变矩形跷跷板型配位几何构型，与4个S²-离子配位，Sb–S键的键长分布范围为2.48~2.92 Å。
该晶体包含10个不等价的S²-格位：
1. 在第一个S²-格位中，S²-采用4配位几何构型，与2个Pr³+、1个In³+和1个Sb³+离子配位；
2. 在第二个S²-格位中，S²-与4个Pr³+离子配位，形成畸变的SPr₄三角锥结构单元；该结构单元与1个SPr₃In四面体共享顶点，与2个等价的SPr₄三角锥共享顶点，与1个SPr₃In四面体共享棱边，并与1个SPr₄三角锥共享棱边；
3. 在第三个S²-格位中，S²-与3个Pr³+和1个In³+离子配位，形成兼具畸变顶点共享和棱边共享特征的SPr₃In四面体结构单元；
4. 在第四个S²-格位中，S²-与4个Pr³+离子配位，形成畸变的SPr₄三角锥结构单元；该结构单元与1个SPr₃In四面体共享顶点，与2个等价的SPr₄三角锥共享顶点，与1个SPr₃In四面体共享棱边，并与1个SPr₄三角锥共享棱边；
5. 在第五个S²-格位中，S²-采用3配位几何构型，与1个Pr³+和2个等价的Sb³+离子配位；
6. 在第六个S²-格位中，S²-采用类水配位几何构型，与2个等价的In³+离子配位；
7. 在第七个S²-格位中，S²-采用3配位几何构型，与2个Pr³+和1个In³+离子配位；
8. 在第八个S²-格位中，S²-采用矩形跷跷板型配位几何构型，与4个Pr³+离子配位；
9. 在第九个S²-格位中，S²-采用畸变矩形跷跷板型配位几何构型，与3个Pr³+和1个Sb³+离子配位；
10. 在第十个S²-格位中，S²-采用矩形跷跷板型配位几何构型，与4个Pr³+离子配位。