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Title: Materials Data on Sr2CuO3 by Materials Project

Abstract

Sr2CuO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.49 Å) and two longer (2.88 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.86 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.18 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Sr2+ and one Cu2+ atom.

Publication Date:
Other Number(s):
mp-1218830
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; Sr2CuO3; Cu-O-Sr
OSTI Identifier:
1753714
DOI:
https://doi.org/10.17188/1753714

Citation Formats

The Materials Project. Materials Data on Sr2CuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753714.
The Materials Project. Materials Data on Sr2CuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1753714
The Materials Project. 2020. "Materials Data on Sr2CuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1753714. https://www.osti.gov/servlets/purl/1753714. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753714,
title = {Materials Data on Sr2CuO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CuO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.49 Å) and two longer (2.88 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.86 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.18 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Sr2+ and one Cu2+ atom.},
doi = {10.17188/1753714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}