Materials Data on Bi2Se3O10 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655220· OSTI ID:1655220

Bi2Se3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Bi5+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi5+ and one Se+3.33+ atom.

• 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: 1655220
• Report Number(s): mp-1193554
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-O-Se
Bi2Se3O10
crystal structure