Materials Data on Rb3SbS3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1666550· OSTI ID:1666550

Rb3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are three shorter (3.34 Å) and three longer (3.49 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.33 Å) and three longer (3.52 Å) Rb–S bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are three shorter (3.67 Å) and three longer (3.72 Å) Rb–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to six Rb1+ and one Sb3+ atom to form a mixture of distorted face, edge, and corner-sharing SRb6Sb pentagonal bipyramids.

• 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: 1666550
• Report Number(s): mp-1193319
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Rb-S-Sb
Rb3SbS3
crystal structure