Materials Data on Cs3Cu20Te13 by Materials Project

Abstract

Cs3Cu20Te13 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with twenty-four CuTe4 tetrahedra, edges with six equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with sixteen CuTe4 tetrahedra. All Cs–Te bond lengths are 4.18 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent Te2- atoms to form CsTe12 cuboctahedra that share corners with thirty-six CuTe4 tetrahedra, faces with eight equivalent CsTe12 cuboctahedra, and faces with twelve equivalent CuTe4 tetrahedra. All Cs–Te bond lengths are 4.09 Å. There are two inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with six CsTe12 cuboctahedra, corners with ten CuTe4 tetrahedra, edges with six CuTe4 tetrahedra, and a faceface with one CsTe12 cuboctahedra. There are one shorter (2.68 Å) and three longer (2.76 Å) Cu–Te bond lengths. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four equivalent Te2- atoms to form distorted CuTe4 tetrahedra that share corners with three CsTe12 cuboctahedra, corners with twelve CuTe4 tetrahedra, edges with four CuTe4 tetrahedra, and faces with three CsTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.15+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and six Cu+1.15+ atoms.