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Title: Materials Data on SmTa6Br13O3 by Materials Project

Abstract

SmTa6O3Br13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to three O and two equivalent Br atoms. There are one shorter (2.23 Å) and two longer (2.32 Å) Sm–O bond lengths. Both Sm–Br bond lengths are 2.86 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 2.59–2.90 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 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.80 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 (2.00 Å) and one longer (2.03 Å) Ta–O bond lengths. There are a spread of Ta–Br bond distances ranging from 2.64–2.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Sm and two Ta atoms. In the second O site, Omore » is bonded in a distorted T-shaped geometry to one Sm 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 equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the third Br site, Br is bonded in an L-shaped geometry to one Sm and one Ta atom. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the seventh Br site, Br is bonded in a bent 120 degrees geometry to two equivalent Ta atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209869
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; SmTa6Br13O3; Br-O-Sm-Ta
OSTI Identifier:
1739456
DOI:
https://doi.org/10.17188/1739456

Citation Formats

The Materials Project. Materials Data on SmTa6Br13O3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1739456.
The Materials Project. Materials Data on SmTa6Br13O3 by Materials Project. United States. doi:https://doi.org/10.17188/1739456
The Materials Project. 2019. "Materials Data on SmTa6Br13O3 by Materials Project". United States. doi:https://doi.org/10.17188/1739456. https://www.osti.gov/servlets/purl/1739456. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1739456,
title = {Materials Data on SmTa6Br13O3 by Materials Project},
author = {The Materials Project},
abstractNote = {SmTa6O3Br13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to three O and two equivalent Br atoms. There are one shorter (2.23 Å) and two longer (2.32 Å) Sm–O bond lengths. Both Sm–Br bond lengths are 2.86 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 2.59–2.90 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 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.80 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 (2.00 Å) and one longer (2.03 Å) Ta–O bond lengths. There are a spread of Ta–Br bond distances ranging from 2.64–2.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Sm and two Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Sm 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 equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the third Br site, Br is bonded in an L-shaped geometry to one Sm and one Ta atom. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the seventh Br site, Br is bonded in a bent 120 degrees geometry to two equivalent Ta atoms. In the eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.},
doi = {10.17188/1739456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}