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Title: Materials Data on LuFe5P3 by Materials Project

Abstract

LuFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.10 Å. There are a spread of Lu–P bond distances ranging from 2.76–2.84 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.54 Å. In the second Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.34 Å. In the fourth Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are two shorter (2.29 Å) and twomore » longer (2.30 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Lu and four P atoms to form distorted FeLuP4 tetrahedra that share corners with nine FeLu3P4 tetrahedra, edges with five FeLuP4 tetrahedra, and faces with two equivalent FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms.« less

Publication Date:
Other Number(s):
mp-1200053
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; LuFe5P3; Fe-Lu-P
OSTI Identifier:
1679404
DOI:
https://doi.org/10.17188/1679404

Citation Formats

The Materials Project. Materials Data on LuFe5P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679404.
The Materials Project. Materials Data on LuFe5P3 by Materials Project. United States. doi:https://doi.org/10.17188/1679404
The Materials Project. 2020. "Materials Data on LuFe5P3 by Materials Project". United States. doi:https://doi.org/10.17188/1679404. https://www.osti.gov/servlets/purl/1679404. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1679404,
title = {Materials Data on LuFe5P3 by Materials Project},
author = {The Materials Project},
abstractNote = {LuFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.10 Å. There are a spread of Lu–P bond distances ranging from 2.76–2.84 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.54 Å. In the second Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.34 Å. In the fourth Fe site, Fe is bonded to three equivalent Lu and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Lu and four P atoms to form distorted FeLuP4 tetrahedra that share corners with nine FeLu3P4 tetrahedra, edges with five FeLuP4 tetrahedra, and faces with two equivalent FeLu3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Fe atoms.},
doi = {10.17188/1679404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}