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Title: Materials Data on TaH6C2SeCl5 by Materials Project

Abstract

TaC2H6SeCl5 is Tungsten structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four TaC2H6SeCl5 clusters. Ta5+ is bonded in a distorted octahedral geometry to one Se2- and five Cl1- atoms. The Ta–Se bond length is 2.88 Å. There are a spread of Ta–Cl bond distances ranging from 2.31–2.35 Å. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent C2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+more » atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192701
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; TaH6C2SeCl5; C-Cl-H-Se-Ta
OSTI Identifier:
1692785
DOI:
https://doi.org/10.17188/1692785

Citation Formats

The Materials Project. Materials Data on TaH6C2SeCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1692785.
The Materials Project. Materials Data on TaH6C2SeCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1692785
The Materials Project. 2020. "Materials Data on TaH6C2SeCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1692785. https://www.osti.gov/servlets/purl/1692785. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1692785,
title = {Materials Data on TaH6C2SeCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {TaC2H6SeCl5 is Tungsten structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four TaC2H6SeCl5 clusters. Ta5+ is bonded in a distorted octahedral geometry to one Se2- and five Cl1- atoms. The Ta–Se bond length is 2.88 Å. There are a spread of Ta–Cl bond distances ranging from 2.31–2.35 Å. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent C2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1692785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}