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Title: Materials Data on TiFeAs by Materials Project

Abstract

TiFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five As atoms. There are two shorter (2.80 Å) and four longer (2.90 Å) Ti–Fe bond lengths. There are one shorter (2.60 Å) and four longer (2.63 Å) Ti–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Fe atoms.

Publication Date:
Other Number(s):
mp-1095148
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; TiFeAs; As-Fe-Ti
OSTI Identifier:
1680136
DOI:
https://doi.org/10.17188/1680136

Citation Formats

The Materials Project. Materials Data on TiFeAs by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680136.
The Materials Project. Materials Data on TiFeAs by Materials Project. United States. doi:https://doi.org/10.17188/1680136
The Materials Project. 2020. "Materials Data on TiFeAs by Materials Project". United States. doi:https://doi.org/10.17188/1680136. https://www.osti.gov/servlets/purl/1680136. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680136,
title = {Materials Data on TiFeAs by Materials Project},
author = {The Materials Project},
abstractNote = {TiFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five As atoms. There are two shorter (2.80 Å) and four longer (2.90 Å) Ti–Fe bond lengths. There are one shorter (2.60 Å) and four longer (2.63 Å) Ti–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Fe atoms.},
doi = {10.17188/1680136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}