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Title: Materials Data on FeP4 by Materials Project

Abstract

FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.32 Å. There are four inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.21–2.29 Å. In the second P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. The P–P bond length is 2.27 Å. In the third P+0.75- site, P+0.75-more » is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. The P–P bond length is 2.27 Å.« 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:
1275772
Report Number(s):
mp-570553
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; FeP4; Fe-P

Citation Formats

The Materials Project. Materials Data on FeP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275772.
The Materials Project. Materials Data on FeP4 by Materials Project. United States. https://doi.org/10.17188/1275772
The Materials Project. 2020. "Materials Data on FeP4 by Materials Project". United States. https://doi.org/10.17188/1275772. https://www.osti.gov/servlets/purl/1275772.
@article{osti_1275772,
title = {Materials Data on FeP4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.32 Å. There are four inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.21–2.29 Å. In the second P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. The P–P bond length is 2.27 Å. In the third P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. The P–P bond length is 2.27 Å.},
doi = {10.17188/1275772},
url = {https://www.osti.gov/biblio/1275772}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}