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Title: Materials Data on V2Fe2Pb(O4F)2 by Materials Project

Abstract

V2Fe2Pb(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.99 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with four equivalent FeO4F2 octahedra and corners with six equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.59 Å) and two longer (2.63 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In themore » second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Fe3+, and one Pb2+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1207906
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; V2Fe2Pb(O4F)2; F-Fe-O-Pb-V
OSTI Identifier:
1729005
DOI:
https://doi.org/10.17188/1729005

Citation Formats

The Materials Project. Materials Data on V2Fe2Pb(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729005.
The Materials Project. Materials Data on V2Fe2Pb(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729005
The Materials Project. 2020. "Materials Data on V2Fe2Pb(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729005. https://www.osti.gov/servlets/purl/1729005. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729005,
title = {Materials Data on V2Fe2Pb(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V2Fe2Pb(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.99 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with four equivalent FeO4F2 octahedra and corners with six equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.59 Å) and two longer (2.63 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Fe3+, and one Pb2+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.},
doi = {10.17188/1729005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}