Materials Data on TiBrO by Materials Project
Abstract
TiOBr crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one TiOBr ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Br1- atoms. There is one shorter (1.82 Å) and one longer (2.02 Å) Ti–O bond length. There are one shorter (2.51 Å) and one longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two Br1- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are one shorter (2.53 Å) and one longer (2.58 Å) Ti–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Br1- site, Br1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-647004
- 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; TiBrO; Br-O-Ti
- OSTI Identifier:
- 1280663
- DOI:
- https://doi.org/10.17188/1280663
Citation Formats
The Materials Project. Materials Data on TiBrO by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280663.
The Materials Project. Materials Data on TiBrO by Materials Project. United States. doi:https://doi.org/10.17188/1280663
The Materials Project. 2020.
"Materials Data on TiBrO by Materials Project". United States. doi:https://doi.org/10.17188/1280663. https://www.osti.gov/servlets/purl/1280663. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280663,
title = {Materials Data on TiBrO by Materials Project},
author = {The Materials Project},
abstractNote = {TiOBr crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one TiOBr ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Br1- atoms. There is one shorter (1.82 Å) and one longer (2.02 Å) Ti–O bond length. There are one shorter (2.51 Å) and one longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two Br1- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are one shorter (2.53 Å) and one longer (2.58 Å) Ti–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two Ti3+ atoms.},
doi = {10.17188/1280663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}