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Title: Materials Data on BaFePHO5 by Materials Project

Abstract

BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in amore » 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1195793
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; BaFePHO5; Ba-Fe-H-O-P
OSTI Identifier:
1751171
DOI:
https://doi.org/10.17188/1751171

Citation Formats

The Materials Project. Materials Data on BaFePHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751171.
The Materials Project. Materials Data on BaFePHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1751171
The Materials Project. 2020. "Materials Data on BaFePHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1751171. https://www.osti.gov/servlets/purl/1751171. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751171,
title = {Materials Data on BaFePHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom.},
doi = {10.17188/1751171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}