Materials Data on Rb2Cu2Sb2S5 by Materials Project

Abstract

Rb2Cu2Sb2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.64 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.43 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.55 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to two Rb1+, two equivalent Cu1+, and one Sb3+ atom to form distorted corner-sharing SRb2Cu2Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Cu1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two Cu1+, and one Sb3+ atom.