Materials Data on CrCuSnS4 by Materials Project

CrCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CrS6 octahedra. All Sn–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sn4+ atom.

CrCuSnS4为尖晶石衍生结构，结晶于正交晶系（orthorhombic）的Imma空间群。该结构为三维框架。Cr³+与六个S²-配位形成CrS₆八面体，该八面体与六个等价的CuS₄四面体共享顶点，与两个等价的CrS₆八面体共享棱，同时与四个等价的SnS₆八面体共享棱。Cr–S键长存在两组：两个较短键长为2.42 Å，四个较长键长为2.45 Å。Cu⁺与四个S²-配位形成CuS₄四面体，该四面体与六个等价的CrS₆八面体以及六个等价的SnS₆八面体共享顶点。共顶八面体的倾斜角范围为50°~62°。Cu–S键长同样存在两组：两个较短键长为2.30 Å，两个较长键长为2.34 Å。Sn⁴+与六个S²-配位形成SnS₆八面体，该八面体与六个等价的CuS₄四面体共享顶点，与两个等价的SnS₆八面体共享棱，同时与四个等价的CrS₆八面体共享棱。所有Sn–S键长均为2.58 Å。体系中存在两种不等价的S²-位点：在第一种S²-位点中，S²-以矩形跷跷板状几何构型与一个Cr³+、一个Cu⁺以及两个等价的Sn⁴+配位；在第二种S²-位点中，S²-以矩形跷跷板状几何构型与两个等价的Cr³+、一个Cu⁺以及一个Sn⁴+配位。