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Title: Materials Data on Ba2Fe4AsP3 by Materials Project

Abstract

Ba2Fe4AsP3 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are four shorter (3.39 Å) and two longer (3.43 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.42 Å. Fe2+ is bonded to one As3- and three P3- atoms to form a mixture of edge and corner-sharing FeAsP3 tetrahedra. The Fe–As bond length is 2.32 Å. All Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+more » atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228429
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; Ba2Fe4AsP3; As-Ba-Fe-P
OSTI Identifier:
1717172
DOI:
https://doi.org/10.17188/1717172

Citation Formats

The Materials Project. Materials Data on Ba2Fe4AsP3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717172.
The Materials Project. Materials Data on Ba2Fe4AsP3 by Materials Project. United States. doi:https://doi.org/10.17188/1717172
The Materials Project. 2020. "Materials Data on Ba2Fe4AsP3 by Materials Project". United States. doi:https://doi.org/10.17188/1717172. https://www.osti.gov/servlets/purl/1717172. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717172,
title = {Materials Data on Ba2Fe4AsP3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Fe4AsP3 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are four shorter (3.39 Å) and two longer (3.43 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.42 Å. Fe2+ is bonded to one As3- and three P3- atoms to form a mixture of edge and corner-sharing FeAsP3 tetrahedra. The Fe–As bond length is 2.32 Å. All Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms.},
doi = {10.17188/1717172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}