Materials Data on Cr7Te8 by Materials Project

Abstract

Cr7Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.77–2.89 Å. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.79–2.88 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.77–2.91 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Cr–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the second Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 trigonal bipyramids. In the third Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 square pyramids.