Materials Data on Cu3SbSe4 by Materials Project

Cu3SbSe4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Cu–Se bond lengths. Sb5+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.75 Å) and three longer (2.86 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.

Cu₃SbSe₄（硒化铜锑）结晶于三方晶系R3m空间群，其晶体结构为三维网状结构。体系中存在三个不等价的一价铜（Cu⁺）配位位点：在第一个Cu⁺位点中，Cu⁺与四个Se²⁻离子配位，形成共顶连接的CuSe₄四面体，所有Cu–Se键长均为2.38 Å。在第二个Cu⁺位点中，Cu⁺与四个Se²⁻离子配位，形成共顶连接的CuSe₄四面体，该位点存在一条较短的Cu–Se键（键长2.41 Å）与三条较长的Cu–Se键（键长2.42 Å）。在第三个Cu⁺位点中，Cu⁺与四个Se²⁻离子配位，形成共顶连接的CuSe₄四面体，该位点存在三条较短的Cu–Se键（键长2.36 Å）与一条较长的Cu–Se键（键长2.48 Å）。五价锑（Sb⁵⁺）以矩形跷跷板型配位几何与四个Se²⁻离子配位，其Sb–Se键长存在一条较短键（2.75 Å）与三条较长键（2.86 Å）。体系中同时存在四个不等价的二价硒（Se²⁻）配位位点：在第一个Se²⁻位点中，Se²⁻与四个Cu⁺离子配位，形成共顶连接的SeCu₄四面体。在第二个Se²⁻位点中，Se²⁻与四个Cu⁺离子配位，形成共顶连接的SeCu₄四面体。在第三个Se²⁻位点中，Se²⁻以矩形跷跷板型配位几何分别与一个Cu⁺离子及三个等价的Sb⁵⁺离子配位。在第四个Se²⁻位点中，Se²⁻与三个等价的Cu⁺离子及一个Sb⁵⁺离子配位，形成共顶连接的SeCu₃Sb四面体。