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Title: Materials Data on TeH14C3S3(N3F2)2 by Materials Project

Abstract

C3H13TeS3(N3F)2HF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and two C3H13TeS3(N3F)2 clusters. In each C3H13TeS3(N3F)2 cluster, there are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the second C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.30 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.79 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+more » atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.25 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one F1- atom. The H–S bond length is 2.04 Å. The H–F bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.17 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.45–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.33+, one H1+, and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one C+3.33+ and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one C+3.33+, one Te4+, and one F1- atom. The S–F bond length is 2.77 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-849783
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; TeH14C3S3(N3F2)2; C-F-H-N-S-Te
OSTI Identifier:
1308409
DOI:
https://doi.org/10.17188/1308409

Citation Formats

The Materials Project. Materials Data on TeH14C3S3(N3F2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308409.
The Materials Project. Materials Data on TeH14C3S3(N3F2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308409
The Materials Project. 2020. "Materials Data on TeH14C3S3(N3F2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308409. https://www.osti.gov/servlets/purl/1308409. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308409,
title = {Materials Data on TeH14C3S3(N3F2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H13TeS3(N3F)2HF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and two C3H13TeS3(N3F)2 clusters. In each C3H13TeS3(N3F)2 cluster, there are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the second C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.30 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.79 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.25 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one F1- atom. The H–S bond length is 2.04 Å. The H–F bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.17 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.45–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.33+, one H1+, and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one C+3.33+ and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one C+3.33+, one Te4+, and one F1- atom. The S–F bond length is 2.77 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and one S2- atom.},
doi = {10.17188/1308409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}