U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554739
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; C3ICl(OF3)2; C-Cl-F-I-O
- OSTI Identifier:
- 1268072
- DOI:
- https://doi.org/10.17188/1268072
Citation Formats
The Materials Project. Materials Data on C3ICl(OF3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268072.
The Materials Project. Materials Data on C3ICl(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268072
The Materials Project. 2020.
"Materials Data on C3ICl(OF3)2 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}