Materials Data on RbBi3S5 by Materials Project

Abstract

RbBi3S5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.99 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–S bond distances ranging from 2.72–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–S bond distances ranging from 2.65–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.78 Å) and three longer (3.02 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the second S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Rb1+ and four Bi3+ atoms to form SRb2Bi4 octahedra that share corners with three equivalent SRbBi5 octahedra and edges with seven SBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the sixth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SRbBi5 octahedra that share corners with three equivalent SRb2Bi4 octahedra and edges with seven SBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°.