Materials Data on Ba3Y2(B2O5)3 by Materials Project

Dataset · Sat May 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1350861· OSTI ID:1350861

Ba3Y2(B2O5)3 crystallizes in the cubic Ia-3 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 2.77–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ 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: 1350861
• Report Number(s): mp-1019527
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ba-O-Y
Ba3Y2(B2O5)3
crystal structure