Materials Data on Rb3SbSe3 by Materials Project

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

DOI:https://doi.org/10.17188/1192771· OSTI ID:1192771

Rb3SbSe3 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 (3.64 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are three shorter (3.73 Å) and three longer (3.89 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.48 Å) and three longer (3.61 Å) Rb–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six Rb1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Sb 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: 1192771
• Report Number(s): mp-17912
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Rb-Sb-Se
Rb3SbSe3
crystal structure