Materials Data on In2CuS4 by Materials Project

CuIn2S4 is Spinel structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms.

CuIn₂S₄具有尖晶石结构，结晶于立方晶系F-43m空间群。该结构为三维骨架结构，存在两个非等价的二价铜离子（Cu²⁺）位点。在第一个Cu²⁺位点中，Cu²⁺与四个等价的二价硫离子（S²⁻）配位，形成CuS₄四面体；该四面体与十二个等价的InS₆八面体共顶点，共顶点八面体的倾斜角为55°，所有Cu–S键长均为2.32 Å。在第二个Cu²⁺位点中，Cu²⁺同样与四个等价的S²⁻配位形成CuS₄四面体，该四面体亦与十二个等价的InS₆八面体共顶点，共顶点八面体倾斜角为55°，所有Cu–S键长均为2.32 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CuS₄四面体共顶点，同时与六个等价的InS₆八面体共边；所有In–S键长均为2.64 Å。体系中存在两个非等价的S²⁻位点：在第一个S²⁻位点中，S²⁻以畸变的矩形跷跷板型配位几何与一个Cu²⁺及三个等价的In³⁺原子配位；在第二个S²⁻位点中，S²⁻同样以畸变的矩形跷跷板型配位几何与一个Cu²⁺及三个等价的In³⁺原子配位。

搜集汇总

背景与挑战

背景概述

该数据集提供了CuIn2S4（In2CuS4）的晶体结构数据，该化合物具有尖晶石结构，属于立方F-43m空间群，为三维框架。关键信息包括Cu2+和In3+离子的配位环境：Cu2+形成CuS4四面体，In3+形成InS6八面体，两者通过共享角点连接，并提供了键长（Cu–S为2.32 Å，In–S为2.64 Å）和键角（55°）等详细参数，适用于材料科学和晶体学研究。