Materials Data on Ca(InS2)2 by Materials Project

CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.

CaIn₂S₄为类尖晶石结构（Spinel-like structured），结晶于正交晶系（orthorhombic）的Imma空间群（space group）。
其结构为三维结构。
Ca²+与6个S²-配位形成CaS₆八面体（octahedra），该八面体与6个等价的InS₄四面体（tetrahedra）共享顶点，与2个等价的CaS₆八面体共享棱，同时与4个等价的InS₆八面体共享棱。
Ca–S键长（bond lengths）分为两组：4个较短键长（2.77 Å）与2个较长键长（2.79 Å）。
存在两个不等价的In³+位点（inequivalent sites）。
在第一个In³+位点中，In³+与4个S²-配位形成InS₄四面体，该四面体与6个等价的CaS₆八面体共享顶点，同时与6个等价的InS₆八面体共享顶点。
共顶点八面体的倾斜角范围为56°~57°。
In–S键长分为两组：2个较短键长（2.49 Å）与2个较长键长（2.57 Å）。
在第二个In³+位点中，In³+与6个S²-配位形成InS₆八面体，该八面体与6个等价的InS₄四面体共享顶点，与2个等价的InS₆八面体共享棱，同时与4个等价的CaS₆八面体共享棱。
In–S键长分为两组：2个较短键长（2.65 Å）与4个较长键长（2.71 Å）。
存在两个不等价的S²-位点。
在第一个S²-位点中，S²-与1个Ca²+和3个In³+配位，配位几何（geometry）呈矩形跷跷板状。
在第二个S²-位点中，S²-与2个等价的Ca²+和2个In³+配位，配位几何呈畸变矩形跷跷板状。