Title: Materials Data on FeP4 by Materials Project

Abstract

FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic P2_1/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 FeP6 octahedra, corners with nine PFeP3 tetrahedra, and an edgeedge with one FeP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–P bond distances ranging from 2.18–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with six PFeP3 tetrahedra and edges with two equivalent FeP6 octahedra. All Fe–P bond lengths are 2.25 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with five FeP6 octahedra and corners with two PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°. There are a spread of P–P bond distances ranging from 2.18–2.29 Å. In the second P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. The P–P bond length is 2.24 Å.more » In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth 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 five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. In the fifth P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–80°. The P–P bond length is 2.26 Å. In the sixth P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Fe3+ and three P+0.75- atoms. The P–P bond length is 2.30 Å.« less

Publication Date:
Other Number(s):
mp-27164
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; Fe-P; FeP4
OSTI Identifier:
1201377
DOI:
https://doi.org/10.17188/1201377

Citation Formats

Materials Data on FeP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201377.
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Materials Data on FeP4 by Materials Project. United States. doi:https://doi.org/10.17188/1201377
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2020. "Materials Data on FeP4 by Materials Project". United States. doi:https://doi.org/10.17188/1201377. https://www.osti.gov/servlets/purl/1201377. Pub date:Wed Jul 22 20:00:00 EDT 2020
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@article{osti_1201377,
title = {Materials Data on FeP4 by Materials Project},
abstractNote = {FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic P2_1/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 FeP6 octahedra, corners with nine PFeP3 tetrahedra, and an edgeedge with one FeP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–P bond distances ranging from 2.18–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with six PFeP3 tetrahedra and edges with two equivalent FeP6 octahedra. All Fe–P bond lengths are 2.25 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with five FeP6 octahedra and corners with two PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°. There are a spread of P–P bond distances ranging from 2.18–2.29 Å. In the second P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. The P–P bond length is 2.24 Å. In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth 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 five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. In the fifth P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–80°. The P–P bond length is 2.26 Å. In the sixth P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Fe3+ and three P+0.75- atoms. The P–P bond length is 2.30 Å.},
doi = {10.17188/1201377},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1201377
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