Materials Data on Ba8P5Br by Materials Project
Abstract
Ba8P5Br crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five P3- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.16–3.77 Å. The Ba–Br bond length is 3.77 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing BaP5Br octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of Ba–P bond distances ranging from 3.19–3.62 Å. The Ba–Br bond length is 3.40 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. Br1- is bonded in a 8-coordinate geometry to eight Ba2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-34034
- 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; Ba8P5Br; Ba-Br-P
- OSTI Identifier:
- 1206702
- DOI:
- https://doi.org/10.17188/1206702
Citation Formats
The Materials Project. Materials Data on Ba8P5Br by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206702.
The Materials Project. Materials Data on Ba8P5Br by Materials Project. United States. doi:https://doi.org/10.17188/1206702
The Materials Project. 2020.
"Materials Data on Ba8P5Br by Materials Project". United States. doi:https://doi.org/10.17188/1206702. https://www.osti.gov/servlets/purl/1206702. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1206702,
title = {Materials Data on Ba8P5Br by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8P5Br crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five P3- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.16–3.77 Å. The Ba–Br bond length is 3.77 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing BaP5Br octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of Ba–P bond distances ranging from 3.19–3.62 Å. The Ba–Br bond length is 3.40 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. Br1- is bonded in a 8-coordinate geometry to eight Ba2+ atoms.},
doi = {10.17188/1206702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}