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Title: Materials Data on TeC2Se2(N2Cl)2 by Materials Project

Abstract

C2TeSe2(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2TeSe2(N2Cl)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.91 Å. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 3-coordinate geometry to two Se2- and one Cl1- atom. There are one shorter (2.56 Å) and one longer (2.83 Å) Te–Se bond lengths. The Te–Cl bondmore » length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+1.50-, one Te4+, and one Cl1- atom. The Se–Cl bond length is 2.20 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N+1.50- and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.« less

Publication Date:
Other Number(s):
mp-1192430
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; TeC2Se2(N2Cl)2; C-Cl-N-Se-Te
OSTI Identifier:
1753934
DOI:
https://doi.org/10.17188/1753934

Citation Formats

The Materials Project. Materials Data on TeC2Se2(N2Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753934.
The Materials Project. Materials Data on TeC2Se2(N2Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753934
The Materials Project. 2020. "Materials Data on TeC2Se2(N2Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753934. https://www.osti.gov/servlets/purl/1753934. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753934,
title = {Materials Data on TeC2Se2(N2Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C2TeSe2(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2TeSe2(N2Cl)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.91 Å. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 3-coordinate geometry to two Se2- and one Cl1- atom. There are one shorter (2.56 Å) and one longer (2.83 Å) Te–Se bond lengths. The Te–Cl bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+1.50-, one Te4+, and one Cl1- atom. The Se–Cl bond length is 2.20 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N+1.50- and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1753934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}