Materials Data on Y(BO2)3 by Materials Project

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

DOI:https://doi.org/10.17188/1289634· OSTI ID:1289634

Y(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.49 Å) B–O bond length. 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 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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: 1289634
• Report Number(s): mp-754903
• Country of Publication: United States
• Language: English

Related Subjects

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