Materials Data on Yb(CuSe)3 by Materials Project

Yb(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent YbSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Yb–Se bond lengths are 2.91 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent YbSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent YbSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Cu–Se bond distances ranging from 2.43–2.51 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.

Yb(CuSe)₃结晶于三方晶系R-3空间群。其结构为三维结构。三价镱离子(Yb³+)与六个等价的二价硒离子(Se²-)配位，形成YbSe₆八面体，该八面体与十二个等价的CuSe₄四面体共享顶点，与三个等价的YbSe₆八面体共享棱，同时与六个等价的CuSe₄四面体共享棱。所有Yb–Se键长均为2.91埃。一价铜离子(Cu⁺)与四个等价的Se²-配位，形成CuSe₄四面体，该四面体与四个等价的YbSe₆八面体共享顶点，与六个等价的CuSe₄四面体共享顶点，与两个等价的YbSe₆八面体共享棱，同时与三个等价的CuSe₄四面体共享棱。共享顶点的八面体倾斜角范围为18°至55°。Cu–Se键距分布于2.43–2.51埃之间。Se²-以六配位几何构型与两个等价的Yb³+以及四个等价的Cu⁺成键。