U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3(ClO)2 by Materials Project
Abstract
Ba3(OCl)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 equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24 Å) and two longer (3.84 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.61 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometrymore »
- Publication Date:
- Other Number(s):
- mp-756978
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cl-O; Ba3(ClO)2; crystal structure
- OSTI Identifier:
- 1290675
- DOI:
- https://doi.org/10.17188/1290675
Citation Formats
Materials Data on Ba3(ClO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290675.
Materials Data on Ba3(ClO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290675
2020.
"Materials Data on Ba3(ClO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290675. https://www.osti.gov/servlets/purl/1290675. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1290675,
title = {Materials Data on Ba3(ClO)2 by Materials Project},
abstractNote = {Ba3(OCl)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 equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24 Å) and two longer (3.84 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.61 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1290675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}