U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaClO3 by Materials Project
Abstract
BaO3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.64–3.05 Å. The Ba–Cl bond length is 3.38 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O and four Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182337
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaClO3; Ba-Cl-O
- OSTI Identifier:
- 1662885
- DOI:
- https://doi.org/10.17188/1662885
Citation Formats
The Materials Project. Materials Data on BaClO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662885.
The Materials Project. Materials Data on BaClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1662885
The Materials Project. 2020.
"Materials Data on BaClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1662885. https://www.osti.gov/servlets/purl/1662885. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662885,
title = {Materials Data on BaClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaO3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.64–3.05 Å. The Ba–Cl bond length is 3.38 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O and four Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.67 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Ba and one O atom. In the second Cl site, Cl is bonded to four Ba atoms to form distorted corner-sharing ClBa4 trigonal pyramids.},
doi = {10.17188/1662885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}