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Title: Materials Data on Sm11Br24 by Materials Project

Abstract

Sm11Br24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Sm+2.18+ sites. In the first Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.94–3.51 Å. In the second Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.17 Å. In the third Sm+2.18+ site, Sm+2.18+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.16 Å. In the fourth Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form distorted SmBr7 pentagonal bipyramids that share corners with two equivalent SmBr6 octahedra, corners with two equivalent SmBr7 pentagonal bipyramids, an edgeedge with one SmBr6 octahedra, and edges with two equivalent SmBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sm–Br bond distances ranging from 2.93–3.18 Å. In the fifth Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form distorted SmBr7 pentagonal bipyramids that share corners with two equivalent SmBr6 octahedra, corners with two equivalent SmBr7more » pentagonal bipyramids, an edgeedge with one SmBr6 octahedra, and edges with two equivalent SmBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sm–Br bond distances ranging from 2.93–3.18 Å. In the sixth Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.94–3.49 Å. In the seventh Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.94–3.08 Å. In the eighth Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.17 Å. In the ninth Sm+2.18+ site, Sm+2.18+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.16 Å. In the tenth Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.94–3.08 Å. In the eleventh Sm+2.18+ site, Sm+2.18+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with four equivalent SmBr6 octahedra, corners with four SmBr7 pentagonal bipyramids, and edges with two SmBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sm–Br bond distances ranging from 2.93–2.98 Å. There are twenty-four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the fourth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the sixth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the eighth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the ninth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.18+ atoms. In the eleventh Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the twelfth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sm+2.18+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sm+2.18+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the nineteenth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the twentieth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.18+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the twenty-second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684193
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; Sm11Br24; Br-Sm
OSTI Identifier:
1283889
DOI:
10.17188/1283889

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sm11Br24 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1283889.
Persson, Kristin, & Project, Materials. Materials Data on Sm11Br24 by Materials Project. United States. doi:10.17188/1283889.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Sm11Br24 by Materials Project". United States. doi:10.17188/1283889. https://www.osti.gov/servlets/purl/1283889. Pub date:Mon Apr 01 00:00:00 EDT 2019
@article{osti_1283889,
title = {Materials Data on Sm11Br24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sm11Br24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Sm+2.18+ sites. In the first Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.94–3.51 Å. In the second Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.17 Å. In the third Sm+2.18+ site, Sm+2.18+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.16 Å. In the fourth Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form distorted SmBr7 pentagonal bipyramids that share corners with two equivalent SmBr6 octahedra, corners with two equivalent SmBr7 pentagonal bipyramids, an edgeedge with one SmBr6 octahedra, and edges with two equivalent SmBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sm–Br bond distances ranging from 2.93–3.18 Å. In the fifth Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form distorted SmBr7 pentagonal bipyramids that share corners with two equivalent SmBr6 octahedra, corners with two equivalent SmBr7 pentagonal bipyramids, an edgeedge with one SmBr6 octahedra, and edges with two equivalent SmBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sm–Br bond distances ranging from 2.93–3.18 Å. In the sixth Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.94–3.49 Å. In the seventh Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.94–3.08 Å. In the eighth Sm+2.18+ site, Sm+2.18+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.17 Å. In the ninth Sm+2.18+ site, Sm+2.18+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.16 Å. In the tenth Sm+2.18+ site, Sm+2.18+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.94–3.08 Å. In the eleventh Sm+2.18+ site, Sm+2.18+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with four equivalent SmBr6 octahedra, corners with four SmBr7 pentagonal bipyramids, and edges with two SmBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sm–Br bond distances ranging from 2.93–2.98 Å. There are twenty-four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the fourth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the sixth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the eighth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the ninth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.18+ atoms. In the eleventh Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the twelfth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sm+2.18+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Sm+2.18+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.18+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the nineteenth Br1- site, Br1- is bonded to four Sm+2.18+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the twentieth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.18+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the twenty-second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.18+ atoms.},
doi = {10.17188/1283889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}

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