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

Title: Materials Data on Ca2Cu(SO)2 by Materials Project

Abstract

Ca2Cu(SO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent S+1.50- and four equivalent O2- atoms. All Ca–S bond lengths are 2.98 Å. All Ca–O bond lengths are 2.52 Å. Cu3+ is bonded in a square co-planar geometry to two equivalent S+1.50- and four equivalent O2- atoms. Both Cu–S bond lengths are 2.80 Å. All Cu–O bond lengths are 1.93 Å. S+1.50- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu3+, and one S+1.50- atom. The S–S bond length is 2.14 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1147536
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; Ca2Cu(SO)2; Ca-Cu-O-S
OSTI Identifier:
1718716
DOI:
https://doi.org/10.17188/1718716

Citation Formats

The Materials Project. Materials Data on Ca2Cu(SO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718716.
The Materials Project. Materials Data on Ca2Cu(SO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718716
The Materials Project. 2020. "Materials Data on Ca2Cu(SO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718716. https://www.osti.gov/servlets/purl/1718716. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1718716,
title = {Materials Data on Ca2Cu(SO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Cu(SO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent S+1.50- and four equivalent O2- atoms. All Ca–S bond lengths are 2.98 Å. All Ca–O bond lengths are 2.52 Å. Cu3+ is bonded in a square co-planar geometry to two equivalent S+1.50- and four equivalent O2- atoms. Both Cu–S bond lengths are 2.80 Å. All Cu–O bond lengths are 1.93 Å. S+1.50- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu3+, and one S+1.50- atom. The S–S bond length is 2.14 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1718716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}