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Title: Materials Data on TeC8(OF3)4 by Materials Project

Abstract

(CF2)2(CF3)4(CF)2C5Te(OF)4C3Te(O2F)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four difluoromethane molecules, eight fluoroform molecules, four fluoromethane molecules, two C3Te(O2F)2 clusters, and one C5Te(OF)4 cluster. In each C3Te(O2F)2 cluster, there are three inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.15 Å) C–O bond length. In the second C+2.75+ site, C+2.75+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.56 Å) and one longer (1.88 Å) C–F bond length. In the third C+2.75+ site, C+2.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.65 Å) C–O bond length. Te2- is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.33 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ atom. In the third O2-more » site, O2- is bonded in a distorted single-bond geometry to one C+2.75+, one Te2-, and one F1- atom. The O–F bond length is 2.29 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C+2.75+ and one Te2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one C+2.75+ and one O2- atom. In the C5Te(OF)4 cluster, there are five inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.62 Å. The C–F bond length is 1.54 Å. In the second C+2.75+ site, C+2.75+ is bonded in a 3-coordinate geometry to one C+2.75+ and two F1- atoms. The C–C bond length is 0.92 Å. There is one shorter (1.24 Å) and one longer (1.34 Å) C–F bond length. In the third C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.14 Å) C–O bond length. In the fourth C+2.75+ site, C+2.75+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.59 Å) C–O bond length. In the fifth C+2.75+ site, C+2.75+ is bonded in a 1-coordinate geometry to one C+2.75+, one Te2-, and one F1- atom. The C–Te bond length is 2.15 Å. The C–F bond length is 1.31 Å. Te2- is bonded in a 1-coordinate geometry to two C+2.75+, four O2-, and one F1- atom. There are a spread of Te–O bond distances ranging from 2.25–3.07 Å. The Te–F bond length is 2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ and one Te2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one C+2.75+ and one Te2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.75+ and two equivalent Te2- atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom.« less

Publication Date:
Other Number(s):
mp-556053
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; TeC8(OF3)4; C-F-O-Te
OSTI Identifier:
1269142
DOI:
10.17188/1269142

Citation Formats

The Materials Project. Materials Data on TeC8(OF3)4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1269142.
The Materials Project. Materials Data on TeC8(OF3)4 by Materials Project. United States. doi:10.17188/1269142.
The Materials Project. 2014. "Materials Data on TeC8(OF3)4 by Materials Project". United States. doi:10.17188/1269142. https://www.osti.gov/servlets/purl/1269142. Pub date:Sun Feb 23 00:00:00 EST 2014
@article{osti_1269142,
title = {Materials Data on TeC8(OF3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(CF2)2(CF3)4(CF)2C5Te(OF)4C3Te(O2F)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four difluoromethane molecules, eight fluoroform molecules, four fluoromethane molecules, two C3Te(O2F)2 clusters, and one C5Te(OF)4 cluster. In each C3Te(O2F)2 cluster, there are three inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.15 Å) C–O bond length. In the second C+2.75+ site, C+2.75+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.56 Å) and one longer (1.88 Å) C–F bond length. In the third C+2.75+ site, C+2.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.65 Å) C–O bond length. Te2- is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.33 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.75+, one Te2-, and one F1- atom. The O–F bond length is 2.29 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C+2.75+ and one Te2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one C+2.75+ and one O2- atom. In the C5Te(OF)4 cluster, there are five inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.62 Å. The C–F bond length is 1.54 Å. In the second C+2.75+ site, C+2.75+ is bonded in a 3-coordinate geometry to one C+2.75+ and two F1- atoms. The C–C bond length is 0.92 Å. There is one shorter (1.24 Å) and one longer (1.34 Å) C–F bond length. In the third C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.14 Å) C–O bond length. In the fourth C+2.75+ site, C+2.75+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.59 Å) C–O bond length. In the fifth C+2.75+ site, C+2.75+ is bonded in a 1-coordinate geometry to one C+2.75+, one Te2-, and one F1- atom. The C–Te bond length is 2.15 Å. The C–F bond length is 1.31 Å. Te2- is bonded in a 1-coordinate geometry to two C+2.75+, four O2-, and one F1- atom. There are a spread of Te–O bond distances ranging from 2.25–3.07 Å. The Te–F bond length is 2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ and one Te2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one C+2.75+ and one Te2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.75+ and two equivalent Te2- atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom.},
doi = {10.17188/1269142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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