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Title: Materials Data on KVPHO6 by Materials Project

Abstract

KVPHO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+,more » and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-735504
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; KVPHO6; H-K-O-P-V
OSTI Identifier:
1287798
DOI:
10.17188/1287798

Citation Formats

The Materials Project. Materials Data on KVPHO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287798.
The Materials Project. Materials Data on KVPHO6 by Materials Project. United States. doi:10.17188/1287798.
The Materials Project. 2020. "Materials Data on KVPHO6 by Materials Project". United States. doi:10.17188/1287798. https://www.osti.gov/servlets/purl/1287798. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287798,
title = {Materials Data on KVPHO6 by Materials Project},
author = {The Materials Project},
abstractNote = {KVPHO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom.},
doi = {10.17188/1287798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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