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Title: 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.

Publication Date:
Other Number(s):
mp-551826
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; NbTlBr4O; Br-Nb-O-Tl
OSTI Identifier:
1267512
DOI:
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:10.17188/1267512.
The Materials Project. 2017. "Materials Data on NbTlBr4O by Materials Project". United States. doi: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}
}

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