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Title: Materials Data on Ti3Fe5P4 by Materials Project

Abstract

Ti3Fe5P4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–2.57 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.56 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–P bond distances ranging from 2.55–2.58 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to one Timore » and four P atoms to form distorted corner-sharing FeTiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.24 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.19–2.29 Å. In the fifth 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 2.41–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ti and five Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms.« less

Publication Date:
Other Number(s):
mp-1217193
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; Ti3Fe5P4; Fe-P-Ti
OSTI Identifier:
1744631
DOI:
https://doi.org/10.17188/1744631

Citation Formats

The Materials Project. Materials Data on Ti3Fe5P4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744631.
The Materials Project. Materials Data on Ti3Fe5P4 by Materials Project. United States. doi:https://doi.org/10.17188/1744631
The Materials Project. 2020. "Materials Data on Ti3Fe5P4 by Materials Project". United States. doi:https://doi.org/10.17188/1744631. https://www.osti.gov/servlets/purl/1744631. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1744631,
title = {Materials Data on Ti3Fe5P4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Fe5P4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–2.57 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.56 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–P bond distances ranging from 2.55–2.58 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to one Ti and four P atoms to form distorted corner-sharing FeTiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.24 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.19–2.29 Å. In the fifth 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 2.41–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ti and five Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms.},
doi = {10.17188/1744631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}