Materials Data on BaHClO by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1200145· OSTI ID:1200145

The Materials Project

BaHOCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.32–3.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one H1+ atom. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1200145
• Report Number(s): mp-24565
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaHClO
Ba-Cl-H-O