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Title: Materials Data on TiBrO by Materials Project

Abstract

TiOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOBr sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2O4 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. Both Ti–Br bond lengths are 2.59 Å. O2- is bonded in a see-saw-like geometry to four equivalent Ti3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-23002
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; TiBrO; Br-O-Ti
OSTI Identifier:
1199155
DOI:
https://doi.org/10.17188/1199155

Citation Formats

The Materials Project. Materials Data on TiBrO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199155.
The Materials Project. Materials Data on TiBrO by Materials Project. United States. doi:https://doi.org/10.17188/1199155
The Materials Project. 2020. "Materials Data on TiBrO by Materials Project". United States. doi:https://doi.org/10.17188/1199155. https://www.osti.gov/servlets/purl/1199155. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199155,
title = {Materials Data on TiBrO by Materials Project},
author = {The Materials Project},
abstractNote = {TiOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOBr sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2O4 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. Both Ti–Br bond lengths are 2.59 Å. O2- is bonded in a see-saw-like geometry to four equivalent Ti3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.},
doi = {10.17188/1199155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}