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Title: Materials Data on VFe(PO4)2 by Materials Project

Abstract

VFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent VO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share amore » cornercorner with one VO6 octahedra, corners with three equivalent FeO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-775394
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; VFe(PO4)2; Fe-O-P-V
OSTI Identifier:
1303114
DOI:
10.17188/1303114

Citation Formats

The Materials Project. Materials Data on VFe(PO4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1303114.
The Materials Project. Materials Data on VFe(PO4)2 by Materials Project. United States. doi:10.17188/1303114.
The Materials Project. 2017. "Materials Data on VFe(PO4)2 by Materials Project". United States. doi:10.17188/1303114. https://www.osti.gov/servlets/purl/1303114. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1303114,
title = {Materials Data on VFe(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent VO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three equivalent FeO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.},
doi = {10.17188/1303114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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