Materials Data on Th2CuTe6 by Materials Project

Abstract

Th2CuTe6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.67- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.36 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.67- atoms. There are a spread of Th–Te bond distances ranging from 3.19–3.35 Å. Cu2+ is bonded to four Te+1.67- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.61 Å) Cu–Te bond lengths. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.67- site, Te+1.67- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Cu2+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a distorted L-shaped geometry to two equivalent Th4+ atoms. In the fifth Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Cu2+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Cu2+ atoms.