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Title: Materials Data on TeC2Se2(BrN2)2 by Materials Project

Abstract

CN2CN2TeSe2BrBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanamide molecules, two hydrobromic acid molecules, and two CN2TeSe2Br clusters. In each CN2TeSe2Br cluster, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- 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 1-coordinate geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one Br2+ atom. The Se–Br bond length is 2.36 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. Br2+ is bonded in a single-bond geometry to one Se2- atom.

Publication Date:
Other Number(s):
mp-1191103
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(BrN2)2; Br-C-N-Se-Te
OSTI Identifier:
1708056
DOI:
10.17188/1708056

Citation Formats

The Materials Project. Materials Data on TeC2Se2(BrN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708056.
The Materials Project. Materials Data on TeC2Se2(BrN2)2 by Materials Project. United States. doi:10.17188/1708056.
The Materials Project. 2020. "Materials Data on TeC2Se2(BrN2)2 by Materials Project". United States. doi:10.17188/1708056. https://www.osti.gov/servlets/purl/1708056. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708056,
title = {Materials Data on TeC2Se2(BrN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CN2CN2TeSe2BrBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanamide molecules, two hydrobromic acid molecules, and two CN2TeSe2Br clusters. In each CN2TeSe2Br cluster, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- 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 1-coordinate geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one Br2+ atom. The Se–Br bond length is 2.36 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. Br2+ is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1708056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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