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Title: Materials Data on TiClO by Materials Project

Abstract

TiOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.02 Å) and two longer (2.12 Å) Ti–O bond lengths. Both Ti–Cl bond lengths are 2.41 Å. O2- is bonded in a distorted see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-22992
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; TiClO; Cl-O-Ti
OSTI Identifier:
1199145
DOI:
10.17188/1199145

Citation Formats

The Materials Project. Materials Data on TiClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199145.
The Materials Project. Materials Data on TiClO by Materials Project. United States. doi:10.17188/1199145.
The Materials Project. 2020. "Materials Data on TiClO by Materials Project". United States. doi:10.17188/1199145. https://www.osti.gov/servlets/purl/1199145. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199145,
title = {Materials Data on TiClO by Materials Project},
author = {The Materials Project},
abstractNote = {TiOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.02 Å) and two longer (2.12 Å) Ti–O bond lengths. Both Ti–Cl bond lengths are 2.41 Å. O2- is bonded in a distorted see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.},
doi = {10.17188/1199145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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