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Title: Materials Data on YbFe5P3 by Materials Project

Abstract

YbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.95–3.10 Å. There are a spread of Yb–P bond distances ranging from 2.78–2.87 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 2.26–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 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 Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distancesmore » ranging from 2.31–2.35 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form distorted FeYbP4 tetrahedra that share corners with nine FeYb3P4 tetrahedra, edges with five FeYbP4 tetrahedra, and faces with two equivalent FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms.« less

Publication Date:
Other Number(s):
mp-1197850
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; YbFe5P3; Fe-P-Yb
OSTI Identifier:
1680705
DOI:
https://doi.org/10.17188/1680705

Citation Formats

The Materials Project. Materials Data on YbFe5P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680705.
The Materials Project. Materials Data on YbFe5P3 by Materials Project. United States. doi:https://doi.org/10.17188/1680705
The Materials Project. 2020. "Materials Data on YbFe5P3 by Materials Project". United States. doi:https://doi.org/10.17188/1680705. https://www.osti.gov/servlets/purl/1680705. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1680705,
title = {Materials Data on YbFe5P3 by Materials Project},
author = {The Materials Project},
abstractNote = {YbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.95–3.10 Å. There are a spread of Yb–P bond distances ranging from 2.78–2.87 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 2.26–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 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 Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form distorted FeYbP4 tetrahedra that share corners with nine FeYb3P4 tetrahedra, edges with five FeYbP4 tetrahedra, and faces with two equivalent FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms.},
doi = {10.17188/1680705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}