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Title: Materials Data on Ba5(InSb3)2 by Materials Project

Abstract

Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with five BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one BaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.58 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra thatmore » share corners with six equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are four shorter (3.57 Å) and two longer (3.61 Å) Ba–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and edges with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of In–Sb bond distances ranging from 2.91–3.16 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ba2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-615760
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; Ba5(InSb3)2; Ba-In-Sb
OSTI Identifier:
1277817
DOI:
10.17188/1277817

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba5(InSb3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277817.
Persson, Kristin, & Project, Materials. Materials Data on Ba5(InSb3)2 by Materials Project. United States. doi:10.17188/1277817.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba5(InSb3)2 by Materials Project". United States. doi:10.17188/1277817. https://www.osti.gov/servlets/purl/1277817. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1277817,
title = {Materials Data on Ba5(InSb3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with five BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one BaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.58 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are four shorter (3.57 Å) and two longer (3.61 Å) Ba–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and edges with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of In–Sb bond distances ranging from 2.91–3.16 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ba2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å.},
doi = {10.17188/1277817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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