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Title: Materials Data on CaFe4As3 by Materials Project

Abstract

CaFe4As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven As atoms. There are a spread of Ca–As bond distances ranging from 2.96–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.43–2.46 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.61 Å. In the fourth Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Ca and seven Fe atoms.more » In the second As site, As is bonded in a 8-coordinate geometry to two equivalent Ca and six Fe atoms. In the third As site, As is bonded in a 7-coordinate geometry to three equivalent Ca and four Fe atoms.« less

Publication Date:
Other Number(s):
mp-22640
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; CaFe4As3; As-Ca-Fe
OSTI Identifier:
1198846
DOI:
https://doi.org/10.17188/1198846

Citation Formats

The Materials Project. Materials Data on CaFe4As3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198846.
The Materials Project. Materials Data on CaFe4As3 by Materials Project. United States. doi:https://doi.org/10.17188/1198846
The Materials Project. 2020. "Materials Data on CaFe4As3 by Materials Project". United States. doi:https://doi.org/10.17188/1198846. https://www.osti.gov/servlets/purl/1198846. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1198846,
title = {Materials Data on CaFe4As3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaFe4As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven As atoms. There are a spread of Ca–As bond distances ranging from 2.96–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.43–2.46 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Fe–As bond distances ranging from 2.40–2.61 Å. In the fourth Fe site, Fe is bonded to four As atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Ca and seven Fe atoms. In the second As site, As is bonded in a 8-coordinate geometry to two equivalent Ca and six Fe atoms. In the third As site, As is bonded in a 7-coordinate geometry to three equivalent Ca and four Fe atoms.},
doi = {10.17188/1198846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}