DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca2FeCuSO3 by Materials Project

Abstract

Ca2CuFeO3S 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 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ca–S bond lengths are 3.08 Å. All Ca–O bond lengths are 2.43 Å. 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 2.21–2.77 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (1.97 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Cu1+ atoms. 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-sharingmore » OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 15°.« less

Publication Date:
Other Number(s):
mp-1105354
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; Ca2FeCuSO3; Ca-Cu-Fe-O-S
OSTI Identifier:
1684548
DOI:
https://doi.org/10.17188/1684548

Citation Formats

The Materials Project. Materials Data on Ca2FeCuSO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684548.
The Materials Project. Materials Data on Ca2FeCuSO3 by Materials Project. United States. doi:https://doi.org/10.17188/1684548
The Materials Project. 2020. "Materials Data on Ca2FeCuSO3 by Materials Project". United States. doi:https://doi.org/10.17188/1684548. https://www.osti.gov/servlets/purl/1684548. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684548,
title = {Materials Data on Ca2FeCuSO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CuFeO3S 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 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ca–S bond lengths are 3.08 Å. All Ca–O bond lengths are 2.43 Å. 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 2.21–2.77 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (1.97 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Cu1+ atoms. 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 15°.},
doi = {10.17188/1684548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}