Materials Data on ZrInCuS4 by Materials Project

ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ZrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.74 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 two equivalent Zr4+, one Cu1+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr4+, one Cu1+, and two equivalent In3+ atoms.ZrCuInS₄为尖晶石衍生（Spinel-derived）结构，结晶于正交晶系（orthorhombic）的Imma空间群，整体为三维晶体结构。四价锆离子（Zr⁴+）与六个二价硫离子（S²⁻）配位形成ZrS₆八面体，该八面体与六个等价的CuS₄四面体共享顶点，与两个等价的ZrS₆八面体以及四个等价的InS₆八面体共享边。Zr–S键存在两种键长：四个较短键长为2.58 Å，两个较长键长为2.61 Å。一价铜离子（Cu⁺）与四个S²⁻配位形成CuS₄四面体，该四面体与六个等价的ZrS₆八面体及六个等价的InS₆八面体共享顶点。共享顶点的八面体倾斜角范围为53°~57°，所有Cu–S键长均为2.33 Å。三价铟离子（In³+）与六个S²⁻配位形成InS₆八面体，该八面体与六个等价的CuS₄四面体共享顶点，与两个等价的InS₆八面体以及四个等价的ZrS₆八面体共享边。In–S键存在两种键长：四个较短键长为2.61 Å，两个较长键长为2.74 Å。体系中存在两个非等价的S²⁻位点：在第一个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与两个等价的Zr⁴+、一个Cu⁺以及一个In³+配位；在第二个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与一个Zr⁴+、一个Cu⁺以及两个等价的In³+配位。