Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.91 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom.

四硫化二钙锡（Ca₂SnS₄）为类尖晶石结构，结晶于正交晶系（orthorhombic）的Pnma空间群。该结构为三维骨架结构，其中存在两个不等价的Ca²+占位位点。
在第一个Ca²+占位位点中，Ca²+与六个S²-原子配位形成CaS₆八面体（octahedra），该八面体与四个等价的CaS₆八面体共角、与两个等价的SnS₄四面体（tetrahedra）共角；同时与四个CaS₆八面体共边、与两个等价的SnS₄四面体共边。共角八面体的倾斜角范围为53°~62°。Ca–S键的键长分布区间为2.83~2.90 Å。
在第二个Ca²+占位位点中，Ca²+与六个S²-原子配位形成CaS₆八面体，该八面体与八个CaS₆八面体共角、与四个等价的SnS₄四面体共角；同时与两个等价的CaS₆八面体共边、与一个SnS₄四面体共边。共角八面体的倾斜角范围为45°~62°。Ca–S键的键长分布区间为2.83~2.91 Å。
Sn⁴+与四个S²-原子配位形成SnS₄四面体，该四面体与六个CaS₆八面体共角、与三个CaS₆八面体共边。共角八面体的倾斜角范围为59°~62°。Sn–S键的键长分布区间为2.39~2.44 Å。
该结构中存在三个不等价的S²-占位位点。在第一个S²-占位位点中，S²-以矩形跷板状配位几何与三个Ca²+和一个Sn⁴+原子相连。在第二个S²-占位位点中，S²-与三个Ca²+和一个Sn⁴+原子配位形成畸变的共角SCa₃Sn四面体。在第三个S²-占位位点中，S²-以矩形跷板状配位几何与三个Ca²+和一个Sn⁴+原子相连。

搜集汇总

背景与挑战

背景概述

该数据集提供了Ca2SnS4材料的晶体结构数据，该材料具有Spinel-like结构，属于正交晶系Pnma空间群，结构为三维网络。关键特点包括Ca2+形成CaS6八面体、Sn4+形成SnS4四面体，以及S2-与Ca和Sn原子的键合几何，展示了复杂的配位和键合模式。