Materials Data on Cd(Ga3Te5)2 by Materials Project

Abstract

Cd(Ga3Te5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CdTe4 tetrahedra and corners with six GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.71 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.71 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.