Materials Data on V2CuS4 by Materials Project

CuV2S4 is Spinel structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.36 Å) and three longer (2.46 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom.

CuV₂S₄为尖晶石（Spinel）型结构，结晶于斜方晶系（orthorhombic）的Imm2空间群。该结构为三维骨架结构。体系中存在2种不等价的V⁺3.5位点。在第一种V⁺3.5位点中，V⁺3.5与6个S²⁻原子配位，形成VS₆八面体（VS6 octahedra）；该八面体与6个CuS₄四面体（CuS4 tetrahedra）共享顶角，同时与6个VS₆八面体共享棱边。V–S键的键长分布范围为2.34~2.48 Å。在第二种V⁺3.5位点中，V⁺3.5同样与6个S²⁻原子配位形成VS₆八面体，该八面体与6个CuS₄四面体共享顶角，且与6个VS₆八面体共享棱边。其V–S键包含3条较短键长（2.36 Å）与3条较长键长（2.46 Å）。体系中存在2种不等价的Cu⁺位点。在第一种Cu⁺位点中，Cu⁺与4个S²⁻原子配位形成CuS₄四面体，该四面体与12个VS₆八面体共享顶角，八面体间的顶角共享倾斜角范围为53°~57°。所有Cu–S键长均为2.22 Å。在第二种Cu⁺位点中，Cu⁺同样与4个S²⁻原子配位形成CuS₄四面体，该四面体与12个VS₆八面体共享顶角，八面体间的顶角共享倾斜角范围为57°~61°。其Cu–S键包含2条较短键长（2.26 Å）与2条较长键长（2.27 Å）。体系中存在4种不等价的S²⁻位点。在第一种S²⁻位点中，S²⁻以矩形跷跷板型配位几何与3个V⁺3.5和1个Cu⁺原子配位。在第二种S²⁻位点中，S²⁻以畸变矩形跷跷板型配位几何与3个V⁺3.5和1个Cu⁺原子配位。在第三种S²⁻位点中，S²⁻以畸变矩形跷跷板型配位几何与3个V⁺3.5和1个Cu⁺原子配位。在第四种S²⁻位点中，S²⁻以矩形跷跷板型配位几何与3个V⁺3.5和1个Cu⁺原子配位。