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Title: Materials Data on Ca2FeClO3 by Materials Project

Abstract

Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Cl bond length is 2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Fe3+more » atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630511
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; Ca2FeClO3; Ca-Cl-Fe-O
OSTI Identifier:
1278991
DOI:
10.17188/1278991

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2FeClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278991.
Persson, Kristin, & Project, Materials. Materials Data on Ca2FeClO3 by Materials Project. United States. doi:10.17188/1278991.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2FeClO3 by Materials Project". United States. doi:10.17188/1278991. https://www.osti.gov/servlets/purl/1278991. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1278991,
title = {Materials Data on Ca2FeClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Cl bond length is 2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Fe3+ atom.},
doi = {10.17188/1278991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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