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Title: Materials Data on Cu3(I3O10)2 by Materials Project

Abstract

Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. Themore » O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.« less

Publication Date:
Other Number(s):
mp-1193512
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; Cu3(I3O10)2; Cu-I-O
OSTI Identifier:
1753030
DOI:
https://doi.org/10.17188/1753030

Citation Formats

The Materials Project. Materials Data on Cu3(I3O10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753030.
The Materials Project. Materials Data on Cu3(I3O10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753030
The Materials Project. 2020. "Materials Data on Cu3(I3O10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753030. https://www.osti.gov/servlets/purl/1753030. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753030,
title = {Materials Data on Cu3(I3O10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.},
doi = {10.17188/1753030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}