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Title: Materials Data on Ca2CuSO2 by Materials Project

Abstract

Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to one S2- and four equivalent O2- atoms. The Ca–S bond length is 2.93 Å. All Ca–O bond lengths are 2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.74 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Cu2+ atoms to form SCa2Cu4 octahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with eight equivalent OCa4 tetrahedra, and edges with four equivalent SCa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with four equivalent OCa4 tetrahedra, and edges with four equivalent OCa4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.

Publication Date:
Other Number(s):
mp-1147722
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; Ca2CuSO2; Ca-Cu-O-S
OSTI Identifier:
1748716
DOI:
https://doi.org/10.17188/1748716

Citation Formats

The Materials Project. Materials Data on Ca2CuSO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748716.
The Materials Project. Materials Data on Ca2CuSO2 by Materials Project. United States. doi:https://doi.org/10.17188/1748716
The Materials Project. 2020. "Materials Data on Ca2CuSO2 by Materials Project". United States. doi:https://doi.org/10.17188/1748716. https://www.osti.gov/servlets/purl/1748716. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748716,
title = {Materials Data on Ca2CuSO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to one S2- and four equivalent O2- atoms. The Ca–S bond length is 2.93 Å. All Ca–O bond lengths are 2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.74 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Cu2+ atoms to form SCa2Cu4 octahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with eight equivalent OCa4 tetrahedra, and edges with four equivalent SCa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with four equivalent OCa4 tetrahedra, and edges with four equivalent OCa4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.},
doi = {10.17188/1748716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}