Materials Data on BaHf(BO3)2 by Materials Project

Dataset · Thu Jul 19 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1728388· OSTI ID:1728388

BaHf(BO3)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.83 Å. Hf4+ is bonded in an octahedral geometry to six O2- atoms. All Hf–O bond lengths are 2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Hf4+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Hf4+, 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: 1728388
• Report Number(s): mp-1105495
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ba-Hf-O
BaHf(BO3)2
crystal structure