Materials Data on BaH4O3 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1278796· OSTI ID:1278796

BaH4O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaH4O3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two H1+ and seven O2- atoms. Both Ba–H bond lengths are 2.90 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one Ba2+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ 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: 1278796
• Report Number(s): mp-626735
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-H-O
BaH4O3
crystal structure