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Title: Materials Data on Tc2H24C8S4Cl6O5 by Materials Project

Abstract

Tc2S4O5Cl6(CH3)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and two Tc2S4O5Cl6 clusters. In each Tc2S4O5Cl6 cluster, Tc3- is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TcCl3O3 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tc–O bond distances ranging from 1.80–2.14 Å. There are a spread of Tc–Cl bond distances ranging from 2.36–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Tc3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc3- and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc3- and one S2- atom. There are three inequivalent Cl1- sites. Inmore » the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204613
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; Tc2H24C8S4Cl6O5; C-Cl-H-O-S-Tc
OSTI Identifier:
1705727
DOI:
https://doi.org/10.17188/1705727

Citation Formats

The Materials Project. Materials Data on Tc2H24C8S4Cl6O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705727.
The Materials Project. Materials Data on Tc2H24C8S4Cl6O5 by Materials Project. United States. doi:https://doi.org/10.17188/1705727
The Materials Project. 2019. "Materials Data on Tc2H24C8S4Cl6O5 by Materials Project". United States. doi:https://doi.org/10.17188/1705727. https://www.osti.gov/servlets/purl/1705727. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705727,
title = {Materials Data on Tc2H24C8S4Cl6O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tc2S4O5Cl6(CH3)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and two Tc2S4O5Cl6 clusters. In each Tc2S4O5Cl6 cluster, Tc3- is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TcCl3O3 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tc–O bond distances ranging from 1.80–2.14 Å. There are a spread of Tc–Cl bond distances ranging from 2.36–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Tc3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc3- and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc3- and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom.},
doi = {10.17188/1705727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}