Materials Data on Rb3Cu2(BiS2)5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268639· OSTI ID:1268639

Rb3Bi5Cu2S10 crystallizes in the orthorhombic Pnnm 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 3.37–3.76 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent RbS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Rb–S bond lengths are 3.30 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one RbS6 octahedra, a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Cu–S bond distances ranging from 2.34–2.68 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 corners with three BiS6 octahedra, edges with two equivalent RbS6 octahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of Bi–S bond distances ranging from 2.68–3.13 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–42°. There are a spread of Bi–S bond distances ranging from 2.70–3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.84 Å) and four longer (2.87 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SRb2CuBi3 octahedra that share corners with three SRb3CuBi2 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with six SRbBi5 octahedra, an edgeedge with one SRb2Bi3 square pyramid, and a faceface with one SRb3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second S2- site, S2- is bonded to three Rb1+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SRb3CuBi2 octahedra that share corners with seven SRb2CuBi3 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with three SRbBi5 octahedra, edges with two equivalent SRb2Bi3 square pyramids, and a faceface with one SRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the third S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SRb2Bi3 square pyramids that share corners with four SRb3CuBi2 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with five SRbBi5 octahedra, and edges with three equivalent SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form SRbBi5 octahedra that share corners with six SRbBi5 octahedra, edges with eight SRb2CuBi3 octahedra, and edges with two equivalent SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 0–44°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two Bi3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1268639
• Report Number(s): mp-555113
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Cu-Rb-S
Rb3Cu2(BiS2)5
crystal structure