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Title: Materials Data on TeC2S2(BrN2)2 by Materials Project

Abstract

CN2C3Te2(N3S2)2(Br)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cyanamide molecule, four hydrobromic acid molecules, and one C3Te2(N3S2)2 cluster. In the C3Te2(N3S2)2 cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.59 Å. In the second N3- site, N3- is bonded in amore » 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. The N–N bond length is 1.31 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one S2- atom. The Te–S bond length is 2.24 Å. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Te–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1179209
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; TeC2S2(BrN2)2; Br-C-N-S-Te
OSTI Identifier:
1687445
DOI:
https://doi.org/10.17188/1687445

Citation Formats

The Materials Project. Materials Data on TeC2S2(BrN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687445.
The Materials Project. Materials Data on TeC2S2(BrN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1687445
The Materials Project. 2020. "Materials Data on TeC2S2(BrN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1687445. https://www.osti.gov/servlets/purl/1687445. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687445,
title = {Materials Data on TeC2S2(BrN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CN2C3Te2(N3S2)2(Br)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cyanamide molecule, four hydrobromic acid molecules, and one C3Te2(N3S2)2 cluster. In the C3Te2(N3S2)2 cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.59 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. The N–N bond length is 1.31 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one S2- atom. The Te–S bond length is 2.24 Å. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Te–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one Te4+ atom.},
doi = {10.17188/1687445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}