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Title: Materials Data on Ca2CuO3 by Materials Project

Abstract

Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two CuO ribbons oriented in the (0, 1, 0) direction and two CaO sheets oriented in the (0, 0, 1) direction. In each CuO ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each CaO sheet, Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. There are one shorter (2.35 Å) and four longer (2.37 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-546226
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; Ca2CuO3; Ca-Cu-O
OSTI Identifier:
1267180
DOI:
10.17188/1267180

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2CuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267180.
Persson, Kristin, & Project, Materials. Materials Data on Ca2CuO3 by Materials Project. United States. doi:10.17188/1267180.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2CuO3 by Materials Project". United States. doi:10.17188/1267180. https://www.osti.gov/servlets/purl/1267180. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267180,
title = {Materials Data on Ca2CuO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two CuO ribbons oriented in the (0, 1, 0) direction and two CaO sheets oriented in the (0, 0, 1) direction. In each CuO ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each CaO sheet, Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. There are one shorter (2.35 Å) and four longer (2.37 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.},
doi = {10.17188/1267180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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