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Title: Materials Data on Ca2FeAs2F by Materials Project

Abstract

Ca2FeAs2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ca2FeAs2F ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted linear geometry to one As3- and one F1- atom. The Ca–As bond length is 2.88 Å. The Ca–F bond length is 2.13 Å. Fe3+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.46 Å. As3- is bonded in a linear geometry to one Ca2+ and one Fe3+ atom. F1- is bonded in a linear geometry to two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1214107
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; Ca2FeAs2F; As-Ca-F-Fe
OSTI Identifier:
1731310
DOI:
https://doi.org/10.17188/1731310

Citation Formats

The Materials Project. Materials Data on Ca2FeAs2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731310.
The Materials Project. Materials Data on Ca2FeAs2F by Materials Project. United States. doi:https://doi.org/10.17188/1731310
The Materials Project. 2020. "Materials Data on Ca2FeAs2F by Materials Project". United States. doi:https://doi.org/10.17188/1731310. https://www.osti.gov/servlets/purl/1731310. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1731310,
title = {Materials Data on Ca2FeAs2F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2FeAs2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ca2FeAs2F ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted linear geometry to one As3- and one F1- atom. The Ca–As bond length is 2.88 Å. The Ca–F bond length is 2.13 Å. Fe3+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.46 Å. As3- is bonded in a linear geometry to one Ca2+ and one Fe3+ atom. F1- is bonded in a linear geometry to two equivalent Ca2+ atoms.},
doi = {10.17188/1731310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}