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Title: Materials Data on TiBrO by Materials Project

Abstract

TiOBr crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are one shorter (2.38 Å) and two longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.29 Å. The Ti–Br bond length is 2.71 Å. In the third Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.28 Å. The Ti–Br bond length is 2.73 Å. In the fourth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the fifth Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread ofmore » Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.77 Å. In the sixth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.97 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the seventh Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.84 Å. In the eighth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.98 Å. There are a spread of Ti–Br bond distances ranging from 2.42–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 1.25–2.44 Å. The O–Br bond length is 3.60 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of O–O bond distances ranging from 1.24–2.44 Å. There are one shorter (3.62 Å) and one longer (3.69 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three O2- atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Br1- atom. The O–Br bond length is 3.56 Å. In the seventh O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-667198
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:
1281481
DOI:
10.17188/1281481

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiBrO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281481.
Persson, Kristin, & Project, Materials. Materials Data on TiBrO by Materials Project. United States. doi:10.17188/1281481.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiBrO by Materials Project". United States. doi:10.17188/1281481. https://www.osti.gov/servlets/purl/1281481. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281481,
title = {Materials Data on TiBrO by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TiOBr crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are one shorter (2.38 Å) and two longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.29 Å. The Ti–Br bond length is 2.71 Å. In the third Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.28 Å. The Ti–Br bond length is 2.73 Å. In the fourth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the fifth Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.77 Å. In the sixth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.97 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the seventh Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.84 Å. In the eighth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.98 Å. There are a spread of Ti–Br bond distances ranging from 2.42–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 1.25–2.44 Å. The O–Br bond length is 3.60 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of O–O bond distances ranging from 1.24–2.44 Å. There are one shorter (3.62 Å) and one longer (3.69 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three O2- atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Br1- atom. The O–Br bond length is 3.56 Å. In the seventh O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ and one O2- atom.},
doi = {10.17188/1281481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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