Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, and edges with two equivalent SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.54 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 pentagonal pyramids and edges with two equivalent CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a T-shaped geometry to two Ca2+ and one Sn4+ atom.

Ca₂SnS₄结晶于单斜晶系P2₁/c空间群。该结构为三维结构。存在两个不等价的Ca²+位点。在第一个Ca²+位点中，Ca²+与六个S²-原子成键，形成变形CaS₆五方锥多面体，该多面体与两个等价的SnS₄四面体共享顶点，与两个等价的CaS₆五方锥共享边，同时与两个等价的SnS₄四面体共享边。Ca–S键的键长分布范围为2.86~3.11 Å。在第二个Ca²+位点中，Ca²+以五配位构型与七个S²-原子成键，Ca–S键的键长分布范围为2.80~3.54 Å。Sn⁴+与四个S²-原子成键，形成SnS₄四面体，该四面体与两个等价的CaS₆五方锥共享顶点，与两个等价的CaS₆五方锥共享边。Sn–S键的键长分布范围为2.38~2.43 Å。存在四个不等价的S²-位点。在第一个S²-位点中，S²-以变形跷跷板型构型与四个Ca²+和一个Sn⁴+原子成键。在第二个S²-位点中，S²-以五配位构型与四个Ca²+和一个Sn⁴+原子成键。在第三个S²-位点中，S²-以变形跷跷板型构型与三个Ca²+和一个Sn⁴+原子成键。在第四个S²-位点中，S²-以T型构型与两个Ca²+和一个Sn⁴+原子成键。