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Title: Materials Data on Cr(FeAs3)2 by Materials Project

Abstract

Cr(FeAs3)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr4+ is bonded to six As+1.67- atoms to form CrAs6 octahedra that share corners with eight FeAs6 octahedra and edges with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are five shorter (2.47 Å) and one longer (2.49 Å) Cr–As bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form a mixture of edge and corner-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.39 Å) and four longer (2.40 Å) Fe–As bond lengths. In the second Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form FeAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with four equivalent FeAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–As bond distances ranging from 2.37–2.41 Å. In the third Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form FeAs6 octahedra that share corners with eight equivalent CrAs6 octahedra and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tiltmore » angles range from 52–54°. There are two shorter (2.35 Å) and four longer (2.37 Å) Fe–As bond lengths. There are six inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to one Cr4+ and two equivalent Fe3+ atoms. In the second As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to one Cr4+ and two equivalent Fe3+ atoms. In the third As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and one Fe3+ atom. In the fifth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and one Fe3+ atom. In the sixth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1226104
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; Cr(FeAs3)2; As-Cr-Fe
OSTI Identifier:
1717458
DOI:
https://doi.org/10.17188/1717458

Citation Formats

The Materials Project. Materials Data on Cr(FeAs3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717458.
The Materials Project. Materials Data on Cr(FeAs3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1717458
The Materials Project. 2020. "Materials Data on Cr(FeAs3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1717458. https://www.osti.gov/servlets/purl/1717458. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717458,
title = {Materials Data on Cr(FeAs3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(FeAs3)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr4+ is bonded to six As+1.67- atoms to form CrAs6 octahedra that share corners with eight FeAs6 octahedra and edges with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are five shorter (2.47 Å) and one longer (2.49 Å) Cr–As bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form a mixture of edge and corner-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.39 Å) and four longer (2.40 Å) Fe–As bond lengths. In the second Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form FeAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with four equivalent FeAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–As bond distances ranging from 2.37–2.41 Å. In the third Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form FeAs6 octahedra that share corners with eight equivalent CrAs6 octahedra and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.35 Å) and four longer (2.37 Å) Fe–As bond lengths. There are six inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to one Cr4+ and two equivalent Fe3+ atoms. In the second As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to one Cr4+ and two equivalent Fe3+ atoms. In the third As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and one Fe3+ atom. In the fifth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and one Fe3+ atom. In the sixth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Fe3+ atoms.},
doi = {10.17188/1717458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}