Materials Data on RbTa(CuTe2)2 by Materials Project

Abstract

RbTaCu2Te4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.65–4.17 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.