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Title: Materials Data on CaCu3(SnO3)4 by Materials Project

Abstract

CaCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.72 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Sn4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-18190
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; CaCu3(SnO3)4; Ca-Cu-O-Sn
OSTI Identifier:
1192959
DOI:
https://doi.org/10.17188/1192959

Citation Formats

The Materials Project. Materials Data on CaCu3(SnO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192959.
The Materials Project. Materials Data on CaCu3(SnO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1192959
The Materials Project. 2020. "Materials Data on CaCu3(SnO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1192959. https://www.osti.gov/servlets/purl/1192959. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192959,
title = {Materials Data on CaCu3(SnO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCu3(SnO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.72 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Sn4+ atoms.},
doi = {10.17188/1192959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}