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Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34034
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba8P5Br; Ba-Br-P
OSTI Identifier:
1206702
DOI:
10.17188/1206702

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba8P5Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206702.
Persson, Kristin, & Project, Materials. Materials Data on Ba8P5Br by Materials Project. United States. doi:10.17188/1206702.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba8P5Br by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {5}
}

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