Materials Data on BaAsH3O5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1199742· OSTI ID:1199742

BaAsH3O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ 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: 1199742
• Report Number(s): mp-23806
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ba-H-O
BaAsH3O5
crystal structure