Materials Data on RbCuTeS3 by Materials Project

Abstract

RbCuTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent TeS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. Te4+ is bonded to six S2- atoms to form distorted TeS6 octahedra that share corners with two equivalent TeS6 octahedra, edges with two equivalent TeS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–S bond distances ranging from 2.40–3.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Cu1+, and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Te4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Cu1+, and two equivalent Te4+ atoms.