Materials Data on Ba(HO)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278792· OSTI ID:1278792

Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to five H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.69–2.97 Å. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.85–3.01 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.33 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four 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: 1278792
• Report Number(s): mp-626725
• Country of Publication: United States
• Language: English

Related Subjects

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