Materials Data on Ce3AgGeS7 by Materials Project

Ce3AgGeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.17 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.17 Å. Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. All Ag–S bond lengths are 2.45 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.26 Å) Ge–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom.

Ce3AgGeS7 结晶于单斜晶系P2₁空间群（monoclinic P2₁ space group）。其结构为三维骨架结构。存在三个不等价的Ce³+位点。在第一个Ce³+位点中，Ce³+以八配位构型（8-coordinate geometry）与八个S²-原子成键，Ce–S键的键长分布范围为2.91~3.17 Å。在第二个Ce³+位点中，Ce³+同样采取八配位构型与八个S²-原子成键，Ce–S键长范围为2.90~3.17 Å。在第三个Ce³+位点中，Ce³+仍以八配位构型与八个S²-原子成键，其Ce–S键长范围同样为2.90~3.17 Å。Ag⁺以平面三角形构型（trigonal planar geometry）与三个S²-原子成键，所有Ag–S键长均为2.45 Å。Ge⁴+以四面体构型（tetrahedral geometry）与四个S²-原子成键，其Ge–S键长包含1个较短的2.21 Å与3个较长的2.26 Å。存在七个不等价的S²-位点：在第一个S²-位点中，S²-以畸变四面体构型（distorted tetrahedral geometry）与3个Ce³+和1个Ge⁴+原子成键；在第二个S²-位点中，S²-以畸变矩形跷跷板构型（distorted rectangular see-saw-like geometry）与3个Ce³+和1个Ge⁴+原子成键；第三个S²-位点的配位环境与第二个完全一致；第四个S²-位点同样采用畸变矩形跷跷板构型，配位原子为3个Ce³+与1个Ge⁴+；在第五个S²-位点中，S²-以五配位构型（5-coordinate geometry）与4个Ce³+和1个Ag⁺原子成键；第六个S²-位点的配位环境与第五个完全一致；第七个S²-位点同样为五配位构型，配位原子为4个Ce³+与1个Ag⁺。