Materials Data on CsTi2(CuTe4)2 by Materials Project

Abstract

CsTi2(CuTe4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.05 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.67–2.91 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te+1.25- atoms to form distorted TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. In the second Cu1+ site, Cu1+ is bonded to four Te+1.25- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–Te bond distances ranging from 2.58–2.66 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti+3.50+, and three Cu1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to one Ti+3.50+ and three Cu1+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Ti+3.50+, and one Cu1+ atom. In the fifth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti+3.50+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a distorted L-shaped geometry to two equivalent Ti+3.50+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the eighth Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ti+3.50+ atom.