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Title: Materials Data on C2IO by Materials Project

Abstract

C2OI crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight 3,4-diiodo-3-cyclobutene-1,2-dione molecules. there are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–C bond length is 1.49 Å. The C–O bond length is 1.21 Å. In the second C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.39 Å. The C–I bond length is 2.04 Å. In the third C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.50 Å. The C–I bond length is 2.05 Å. In the fourth C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–O bond length is 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. There are two inequivalent I sites. In the firstmore » I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C atom.« less

Publication Date:
Other Number(s):
mp-652200
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; C2IO; C-I-O
OSTI Identifier:
1281131
DOI:
https://doi.org/10.17188/1281131

Citation Formats

The Materials Project. Materials Data on C2IO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281131.
The Materials Project. Materials Data on C2IO by Materials Project. United States. doi:https://doi.org/10.17188/1281131
The Materials Project. 2020. "Materials Data on C2IO by Materials Project". United States. doi:https://doi.org/10.17188/1281131. https://www.osti.gov/servlets/purl/1281131. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281131,
title = {Materials Data on C2IO by Materials Project},
author = {The Materials Project},
abstractNote = {C2OI crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight 3,4-diiodo-3-cyclobutene-1,2-dione molecules. there are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–C bond length is 1.49 Å. The C–O bond length is 1.21 Å. In the second C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.39 Å. The C–I bond length is 2.04 Å. In the third C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.50 Å. The C–I bond length is 2.05 Å. In the fourth C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–O bond length is 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1281131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}