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Title: Materials Data on FeP6(WO8)3 by Materials Project

Abstract

FeP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.99 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.98 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) W–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Fe–O bond lengths. 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 and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances rangingmore » from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1308590
Report Number(s):
mp-850225
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; FeP6(WO8)3; Fe-O-P-W

Citation Formats

The Materials Project. Materials Data on FeP6(WO8)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308590.
The Materials Project. Materials Data on FeP6(WO8)3 by Materials Project. United States. https://doi.org/10.17188/1308590
The Materials Project. 2020. "Materials Data on FeP6(WO8)3 by Materials Project". United States. https://doi.org/10.17188/1308590. https://www.osti.gov/servlets/purl/1308590.
@article{osti_1308590,
title = {Materials Data on FeP6(WO8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.99 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.98 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) W–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Fe–O bond lengths. 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 and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.},
doi = {10.17188/1308590},
url = {https://www.osti.gov/biblio/1308590}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}