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Title: Materials Data on C3ICl(OF3)2 by Materials Project

Abstract

C3ICl(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3ICl(OF3)2 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.27 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.26 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.99 Å. I1- is bonded in a 4-coordinate geometry to one C4+, two O2-, andmore » one Cl1- atom. The I–Cl bond length is 2.43 Å. Cl1- is bonded in a 1-coordinate geometry to one I1- and two F1- atoms. There are one shorter (2.98 Å) and one longer (3.39 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554739
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; C3ICl(OF3)2; C-Cl-F-I-O
OSTI Identifier:
1268072
DOI:
10.17188/1268072

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on C3ICl(OF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268072.
Persson, Kristin, & Project, Materials. Materials Data on C3ICl(OF3)2 by Materials Project. United States. doi:10.17188/1268072.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on C3ICl(OF3)2 by Materials Project". United States. doi:10.17188/1268072. https://www.osti.gov/servlets/purl/1268072. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268072,
title = {Materials Data on C3ICl(OF3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C3ICl(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3ICl(OF3)2 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.27 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.26 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.99 Å. I1- is bonded in a 4-coordinate geometry to one C4+, two O2-, and one Cl1- atom. The I–Cl bond length is 2.43 Å. Cl1- is bonded in a 1-coordinate geometry to one I1- and two F1- atoms. There are one shorter (2.98 Å) and one longer (3.39 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1268072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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