Materials Data on RbCuSnS3 by Materials Project

Abstract

RbCuSnS3 is Chalcostibite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.50 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four SnS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.35 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four SnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Cu–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.53 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.52 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom.