Materials Data on CsTbZnTe3 by Materials Project

Abstract

CsTbZnTe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (3.11 Å) and two longer (3.12 Å) Tb–Te bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Tb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are a spread of Zn–Te bond distances ranging from 2.66–2.78 Å. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Zn–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom.