Materials Data on CsSc3(CuTe3)2 by Materials Project

Abstract

CsSc3(CuTe3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.90–3.02 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share corners with two ScTe6 octahedra, corners with four CuTe4 tetrahedra, and edges with six ScTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.71 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms.