U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbTlBr4O by Materials Project
Abstract
NbTlOBr4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbTlOBr4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. All Nb–Br bond lengths are 2.58 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.39–3.51 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-551826
- 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; NbTlBr4O; Br-Nb-O-Tl
- OSTI Identifier:
- 1267512
- DOI:
- https://doi.org/10.17188/1267512
Citation Formats
The Materials Project. Materials Data on NbTlBr4O by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1267512.
The Materials Project. Materials Data on NbTlBr4O by Materials Project. United States. doi:https://doi.org/10.17188/1267512
The Materials Project. 2017.
"Materials Data on NbTlBr4O by Materials Project". United States. doi:https://doi.org/10.17188/1267512. https://www.osti.gov/servlets/purl/1267512. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1267512,
title = {Materials Data on NbTlBr4O by Materials Project},
author = {The Materials Project},
abstractNote = {NbTlOBr4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbTlOBr4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. All Nb–Br bond lengths are 2.58 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.39–3.51 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1267512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}