Materials Data on Rb3BiSe3 by Materials Project

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

DOI:https://doi.org/10.17188/1203458· OSTI ID:1203458

Rb3BiSe3 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 in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.46 Å) and three longer (3.66 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are three shorter (3.73 Å) and three longer (3.79 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are three shorter (3.47 Å) and three longer (3.66 Å) Rb–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Rb1+ and one Bi3+ atom to form a mixture of distorted face, edge, and corner-sharing SeRb6Bi 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: 1203458
• Report Number(s): mp-29168
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Rb-Se
Rb3BiSe3
crystal structure