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Title: Materials Data on CaFeAsF by Materials Project

Abstract

CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.21 Å. There are two shorter (2.36 Å) and two longer (2.37 Å) Ca–F bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.62 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.

Publication Date:
Other Number(s):
mp-1079859
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; CaFeAsF; As-Ca-F-Fe
OSTI Identifier:
1653083
DOI:
https://doi.org/10.17188/1653083

Citation Formats

The Materials Project. Materials Data on CaFeAsF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653083.
The Materials Project. Materials Data on CaFeAsF by Materials Project. United States. doi:https://doi.org/10.17188/1653083
The Materials Project. 2020. "Materials Data on CaFeAsF by Materials Project". United States. doi:https://doi.org/10.17188/1653083. https://www.osti.gov/servlets/purl/1653083. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1653083,
title = {Materials Data on CaFeAsF by Materials Project},
author = {The Materials Project},
abstractNote = {CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.21 Å. There are two shorter (2.36 Å) and two longer (2.37 Å) Ca–F bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.62 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.},
doi = {10.17188/1653083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}