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Title: Materials Data on Fe3NiP4 by Materials Project

Abstract

Fe3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.23–2.35 Å. In the second Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.25–2.37 Å. In the third Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. Theremore » are a spread of Fe–P bond distances ranging from 2.17–2.30 Å. Ni2+ is bonded to six P+2.75- atoms to form distorted NiP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ni–P bond distances ranging from 2.24–2.40 Å. There are four inequivalent P+2.75- sites. In the first P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the second P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the third P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms. In the fourth P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms.« less

Publication Date:
Other Number(s):
mp-1224771
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; Fe3NiP4; Fe-Ni-P
OSTI Identifier:
1651934
DOI:
https://doi.org/10.17188/1651934

Citation Formats

The Materials Project. Materials Data on Fe3NiP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651934.
The Materials Project. Materials Data on Fe3NiP4 by Materials Project. United States. doi:https://doi.org/10.17188/1651934
The Materials Project. 2020. "Materials Data on Fe3NiP4 by Materials Project". United States. doi:https://doi.org/10.17188/1651934. https://www.osti.gov/servlets/purl/1651934. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1651934,
title = {Materials Data on Fe3NiP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.23–2.35 Å. In the second Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.25–2.37 Å. In the third Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–P bond distances ranging from 2.17–2.30 Å. Ni2+ is bonded to six P+2.75- atoms to form distorted NiP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ni–P bond distances ranging from 2.24–2.40 Å. There are four inequivalent P+2.75- sites. In the first P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the second P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the third P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms. In the fourth P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1651934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}