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Title: Materials Data on C12SeF10 by Materials Project

Abstract

(CF)4C8SeF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of eight fluoromethane molecules and one C8SeF6 ribbon oriented in the (0, 1, 0) direction. In the C8SeF6 ribbon, there are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the sixth C1+ site, C1+ is bonded in a distortedmore » trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the eighth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. Se2- is bonded in a 2-coordinate geometry to two C1+ and seven F1- atoms. There are a spread of Se–F bond distances ranging from 3.12–3.58 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C1+ and two equivalent Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom.« less

Publication Date:
Other Number(s):
mp-555582
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; C12SeF10; C-F-Se
OSTI Identifier:
1268888
DOI:
10.17188/1268888

Citation Formats

The Materials Project. Materials Data on C12SeF10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268888.
The Materials Project. Materials Data on C12SeF10 by Materials Project. United States. doi:10.17188/1268888.
The Materials Project. 2020. "Materials Data on C12SeF10 by Materials Project". United States. doi:10.17188/1268888. https://www.osti.gov/servlets/purl/1268888. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268888,
title = {Materials Data on C12SeF10 by Materials Project},
author = {The Materials Project},
abstractNote = {(CF)4C8SeF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of eight fluoromethane molecules and one C8SeF6 ribbon oriented in the (0, 1, 0) direction. In the C8SeF6 ribbon, there are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the sixth C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the eighth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. Se2- is bonded in a 2-coordinate geometry to two C1+ and seven F1- atoms. There are a spread of Se–F bond distances ranging from 3.12–3.58 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C1+ and two equivalent Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom.},
doi = {10.17188/1268888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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