Materials Data on Ba2Co(BO2)6 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1193416· OSTI ID:1193416

Ba2Co(BO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.94 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.17 Å) and four longer (2.18 Å) Co–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Co2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Co2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Co2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms.

• 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: 1193416
• Report Number(s): mp-18735
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ba-Co-O
Ba2Co(BO2)6
crystal structure