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Title: Materials Data on Ta2Bi4Br7O2 by Materials Project

Abstract

Ta2O2Br7(Bi)4 crystallizes in the tetragonal P4/mnc space group. The structure is one-dimensional and consists of thirty-two bismuth molecules and two Ta2O2Br7 ribbons oriented in the (0, 0, 1) direction. In each Ta2O2Br7 ribbon, there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent O2- and four Br1- atoms to form corner-sharing TaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ta–O bond lengths are 1.95 Å. There are a spread of Ta–Br bond distances ranging from 2.53–2.57 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing TaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ta–O bond lengths are 1.87 Å. There are two shorter (2.51 Å) and two longer (2.75 Å) Ta–Br bond lengths. O2- is bonded in a linear geometry to two Ta+3.50+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third Br1- site, Br1- is bonded in amore » water-like geometry to two equivalent Ta+3.50+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554564
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; Ta2Bi4Br7O2; Bi-Br-O-Ta
OSTI Identifier:
1267955
DOI:
10.17188/1267955

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2Bi4Br7O2 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1267955.
Persson, Kristin, & Project, Materials. Materials Data on Ta2Bi4Br7O2 by Materials Project. United States. doi:10.17188/1267955.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on Ta2Bi4Br7O2 by Materials Project". United States. doi:10.17188/1267955. https://www.osti.gov/servlets/purl/1267955. Pub date:Sun Feb 01 00:00:00 EST 2015
@article{osti_1267955,
title = {Materials Data on Ta2Bi4Br7O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta2O2Br7(Bi)4 crystallizes in the tetragonal P4/mnc space group. The structure is one-dimensional and consists of thirty-two bismuth molecules and two Ta2O2Br7 ribbons oriented in the (0, 0, 1) direction. In each Ta2O2Br7 ribbon, there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent O2- and four Br1- atoms to form corner-sharing TaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ta–O bond lengths are 1.95 Å. There are a spread of Ta–Br bond distances ranging from 2.53–2.57 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing TaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ta–O bond lengths are 1.87 Å. There are two shorter (2.51 Å) and two longer (2.75 Å) Ta–Br bond lengths. O2- is bonded in a linear geometry to two Ta+3.50+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta+3.50+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom.},
doi = {10.17188/1267955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {2}
}

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