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 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.12–3.50 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with six BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.76–2.97 Å. In the second Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent BiS6 octahedra, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 1–75°. There are a spread of Bi–S bond distances ranging from 2.74–2.99 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.87–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share corners with two equivalent SRb2Bi3 square pyramids, edges with six SRbBi5 octahedra, and edges with four equivalent SRb2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both S–S bond lengths are 2.41 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Bi3+ and one S2- atom. In the fourth S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SRb2Bi3 square pyramids that share corners with five equivalent SRbBi5 octahedra, corners with four equivalent SRb2Bi3 square pyramids, edges with three SBi6 octahedra, and edges with three SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 5–85°. In the fifth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form SRbBi5 octahedra that share corners with seven SRb2Bi3 square pyramids, edges with four SBi6 octahedra, and edges with four SRb2Bi3 square pyramids. In the sixth S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SRb2Bi3 square pyramids that share corners with three SBi6 octahedra, corners with four equivalent SRb2Bi3 square pyramids, edges with three equivalent SRbBi5 octahedra, and edges with three SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.