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Title: Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project

Abstract

(TiSiOCl3)2Si(CH3)2(Si(CH3)3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two TiSiOCl3 clusters. In each TiSiOCl3 cluster, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.74 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–2.96 Å. In the second Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.75 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–3.01 Å. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.73 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded inmore » a linear geometry to one Ti2+ and one Si+2.86+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ti2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199188
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; Ti2Si7H42C14(Cl3O)2; C-Cl-H-O-Si-Ti
OSTI Identifier:
1718628
DOI:
https://doi.org/10.17188/1718628

Citation Formats

The Materials Project. Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1718628.
The Materials Project. Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718628
The Materials Project. 2019. "Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718628. https://www.osti.gov/servlets/purl/1718628. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1718628,
title = {Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(TiSiOCl3)2Si(CH3)2(Si(CH3)3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two TiSiOCl3 clusters. In each TiSiOCl3 cluster, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.74 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–2.96 Å. In the second Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.75 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–3.01 Å. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.73 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti2+ and one Si+2.86+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ti2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.},
doi = {10.17188/1718628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}