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Title: Materials Data on Ba2Ti2Fe2As4O by Materials Project

Abstract

Ba2Ti2Fe2As4O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.45 Å) and four longer (3.47 Å) Ba–As bond lengths. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.71 Å. Both Ti–O bond lengths are 2.04 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1103080
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2Ti2Fe2As4O; As-Ba-Fe-O-Ti
OSTI Identifier:
1705651
DOI:
https://doi.org/10.17188/1705651

Citation Formats

The Materials Project. Materials Data on Ba2Ti2Fe2As4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705651.
The Materials Project. Materials Data on Ba2Ti2Fe2As4O by Materials Project. United States. doi:https://doi.org/10.17188/1705651
The Materials Project. 2020. "Materials Data on Ba2Ti2Fe2As4O by Materials Project". United States. doi:https://doi.org/10.17188/1705651. https://www.osti.gov/servlets/purl/1705651. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705651,
title = {Materials Data on Ba2Ti2Fe2As4O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ti2Fe2As4O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.45 Å) and four longer (3.47 Å) Ba–As bond lengths. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.71 Å. Both Ti–O bond lengths are 2.04 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms.},
doi = {10.17188/1705651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}