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Title: Materials Data on Fe2P12W by Materials Project

Abstract

WFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PP3W tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one W6+ and three P1- atoms to form distorted PP3W tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PP3W tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are two shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the third P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms. There aremore » one shorter (2.26 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. In the fifth P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms.« less

Publication Date:
Other Number(s):
mp-1199047
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; Fe2P12W; Fe-P-W
OSTI Identifier:
1744668
DOI:
https://doi.org/10.17188/1744668

Citation Formats

The Materials Project. Materials Data on Fe2P12W by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744668.
The Materials Project. Materials Data on Fe2P12W by Materials Project. United States. doi:https://doi.org/10.17188/1744668
The Materials Project. 2020. "Materials Data on Fe2P12W by Materials Project". United States. doi:https://doi.org/10.17188/1744668. https://www.osti.gov/servlets/purl/1744668. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744668,
title = {Materials Data on Fe2P12W by Materials Project},
author = {The Materials Project},
abstractNote = {WFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PP3W tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one W6+ and three P1- atoms to form distorted PP3W tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PP3W tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are two shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the third P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. In the fifth P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Fe3+, and two P1- atoms.},
doi = {10.17188/1744668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}