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Title: Materials Data on CSe(ClF)3 by Materials Project

Abstract

CSe(ClF)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CSe(ClF)3 clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. In the second Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.25–2.64 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distortedmore » single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. Both Cl–F bond lengths are 3.10 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.10 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 C2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom.« less

Publication Date:
Other Number(s):
mp-647549
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; CSe(ClF)3; C-Cl-F-Se
OSTI Identifier:
1280723
DOI:
https://doi.org/10.17188/1280723

Citation Formats

The Materials Project. Materials Data on CSe(ClF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280723.
The Materials Project. Materials Data on CSe(ClF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1280723
The Materials Project. 2020. "Materials Data on CSe(ClF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1280723. https://www.osti.gov/servlets/purl/1280723. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280723,
title = {Materials Data on CSe(ClF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CSe(ClF)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CSe(ClF)3 clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. In the second Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.25–2.64 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. Both Cl–F bond lengths are 3.10 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.10 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 C2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom.},
doi = {10.17188/1280723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}