Materials Data on Cd3(GaTe3)2 by Materials Project

Abstract

Cd3(GaTe3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with five CdTe4 tetrahedra and corners with five equivalent GaTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.83–2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.94 Å) Cd–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with seven CdTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.71 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the third Te2- site, Te2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing TeCd3Ga tetrahedra.