Materials Data on Bi(BO2)3 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268060· OSTI ID:1268060

BiB3O6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ 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: 1268060
• Report Number(s): mp-554718
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Bi-O
Bi(BO2)3
crystal structure