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Title: Materials Data on Ba5P4 by Materials Project

Abstract

Ba5P4 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 to six P+2.50- atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ba–P bond distances ranging from 3.29–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.85 Å. There are three inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. The P–P bond length is 2.30 Å. In the second P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. In the third P+2.50- site, P+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-17566
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; Ba5P4; Ba-P
OSTI Identifier:
1192573
DOI:
https://doi.org/10.17188/1192573

Citation Formats

The Materials Project. Materials Data on Ba5P4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192573.
The Materials Project. Materials Data on Ba5P4 by Materials Project. United States. doi:https://doi.org/10.17188/1192573
The Materials Project. 2020. "Materials Data on Ba5P4 by Materials Project". United States. doi:https://doi.org/10.17188/1192573. https://www.osti.gov/servlets/purl/1192573. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192573,
title = {Materials Data on Ba5P4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5P4 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 to six P+2.50- atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ba–P bond distances ranging from 3.29–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.85 Å. There are three inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. The P–P bond length is 2.30 Å. In the second P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. In the third P+2.50- site, P+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids.},
doi = {10.17188/1192573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}