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Title: Materials Data on Th(Fe2P)2 by Materials Project

Abstract

Th(Fe2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eleven Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 2.97–3.38 Å. There are two shorter (2.92 Å) and four longer (2.95 Å) Th–P bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 3.05–3.21 Å. There are two shorter (2.89 Å) and four longer (2.95 Å) Th–P bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Th and two equivalent P atoms. Both Fe–P bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Th and two P atoms. There are one shorter (2.37 Å) and one longer (2.45 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three Th and three P atoms. There are two shorter (2.33 Å)more » and one longer (2.35 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to five Th and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeTh5P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.30–2.50 Å. In the fifth Fe site, Fe is bonded to three equivalent Th and four P atoms to form distorted FeTh3P4 tetrahedra that share corners with seven FeTh5P4 tetrahedra, edges with two equivalent FeTh3P4 tetrahedra, and faces with three equivalent FeTh5P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to two Th and three P atoms. There are one shorter (2.16 Å) and two longer (2.28 Å) Fe–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Th and six Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Th and five Fe atoms.« less

Publication Date:
Other Number(s):
mp-21941
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; Th(Fe2P)2; Fe-P-Th
OSTI Identifier:
1197257
DOI:
https://doi.org/10.17188/1197257

Citation Formats

The Materials Project. Materials Data on Th(Fe2P)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197257.
The Materials Project. Materials Data on Th(Fe2P)2 by Materials Project. United States. doi:https://doi.org/10.17188/1197257
The Materials Project. 2020. "Materials Data on Th(Fe2P)2 by Materials Project". United States. doi:https://doi.org/10.17188/1197257. https://www.osti.gov/servlets/purl/1197257. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1197257,
title = {Materials Data on Th(Fe2P)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Th(Fe2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eleven Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 2.97–3.38 Å. There are two shorter (2.92 Å) and four longer (2.95 Å) Th–P bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 3.05–3.21 Å. There are two shorter (2.89 Å) and four longer (2.95 Å) Th–P bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Th and two equivalent P atoms. Both Fe–P bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Th and two P atoms. There are one shorter (2.37 Å) and one longer (2.45 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three Th and three P atoms. There are two shorter (2.33 Å) and one longer (2.35 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to five Th and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeTh5P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.30–2.50 Å. In the fifth Fe site, Fe is bonded to three equivalent Th and four P atoms to form distorted FeTh3P4 tetrahedra that share corners with seven FeTh5P4 tetrahedra, edges with two equivalent FeTh3P4 tetrahedra, and faces with three equivalent FeTh5P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to two Th and three P atoms. There are one shorter (2.16 Å) and two longer (2.28 Å) Fe–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Th and six Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Th and five Fe atoms.},
doi = {10.17188/1197257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}