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Title: Materials Data on LuTa6Br13O3 by Materials Project

Abstract

LuTa6O3Br13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to three O and two equivalent Br atoms. There are one shorter (2.11 Å) and two longer (2.20 Å) Lu–O bond lengths. Both Lu–Br bond lengths are 2.75 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.59–2.82 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 2.00 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Br atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Ta–O bond lengths. There are a spread of Ta–Br bond distances ranging from 2.64–2.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Lu and two Ta atoms. In the second O site, Omore » is bonded in a distorted T-shaped geometry to one Lu and two equivalent Ta atoms. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the second Br site, Br is bonded in a bent 120 degrees geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to one Lu and one Ta atom. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-662606
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; LuTa6Br13O3; Br-Lu-O-Ta
OSTI Identifier:
1281428
DOI:
10.17188/1281428

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LuTa6Br13O3 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1281428.
Persson, Kristin, & Project, Materials. Materials Data on LuTa6Br13O3 by Materials Project. United States. doi:10.17188/1281428.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on LuTa6Br13O3 by Materials Project". United States. doi:10.17188/1281428. https://www.osti.gov/servlets/purl/1281428. Pub date:Sun Sep 29 00:00:00 EDT 2013
@article{osti_1281428,
title = {Materials Data on LuTa6Br13O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LuTa6O3Br13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to three O and two equivalent Br atoms. There are one shorter (2.11 Å) and two longer (2.20 Å) Lu–O bond lengths. Both Lu–Br bond lengths are 2.75 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.59–2.82 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 2.00 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Br atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Ta–O bond lengths. There are a spread of Ta–Br bond distances ranging from 2.64–2.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Lu and two Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Lu and two equivalent Ta atoms. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the second Br site, Br is bonded in a bent 120 degrees geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to one Lu and one Ta atom. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.},
doi = {10.17188/1281428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {9}
}

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