Materials Data on Ba(HO)2 by Materials Project

Dataset · Thu May 28 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287580· OSTI ID:1287580

Ba(OH)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.63–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.86 Å) and one longer (3.01 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.61–2.88 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.01 Å. There are six 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 Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. 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 two Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three 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: 1287580
• Report Number(s): mp-723021
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba(HO)2
Ba-H-O
crystal structure