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Title: Materials Data on Sr2Cu3(IO2)2 by Materials Project

Abstract

Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Cu2+, four equivalent O2-, and four equivalent I1- atoms. The Sr–Cu bond length is 2.61 Å. All Sr–O bond lengths are 3.19 Å. All Sr–I bond lengths are 3.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu2+ atoms. I1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-549580
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; Sr2Cu3(IO2)2; Cu-I-O-Sr
OSTI Identifier:
1267384
DOI:
10.17188/1267384

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2Cu3(IO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267384.
Persson, Kristin, & Project, Materials. Materials Data on Sr2Cu3(IO2)2 by Materials Project. United States. doi:10.17188/1267384.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2Cu3(IO2)2 by Materials Project". United States. doi:10.17188/1267384. https://www.osti.gov/servlets/purl/1267384. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267384,
title = {Materials Data on Sr2Cu3(IO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Cu2+, four equivalent O2-, and four equivalent I1- atoms. The Sr–Cu bond length is 2.61 Å. All Sr–O bond lengths are 3.19 Å. All Sr–I bond lengths are 3.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu2+ atoms. I1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra.},
doi = {10.17188/1267384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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