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Title: Materials Data on Ba5(In2Sb3)2 by Materials Project

Abstract

Ba5(In2Sb3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.63–3.90 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.57–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted edge and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.69 Å) and two longer (3.71 Å) Ba–Sb bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are four shorter (3.70 Å) andmore » two longer (3.72 Å) Ba–Sb bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.88–3.13 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.87–3.01 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ba2+ and two In2+ atoms to form distorted SbBa5In2 pentagonal bipyramids that share a cornercorner with one SbBa5In2 pentagonal bipyramid, edges with two equivalent SbBa4In2 octahedra, and edges with three equivalent SbBa5In2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two In2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent In2+ atoms. In the fourth Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent In2+ atoms to form SbBa4In2 octahedra that share a cornercorner with one SbBa4In2 octahedra and edges with four equivalent SbBa5In2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 96°.« less

Authors:
Publication Date:
Other Number(s):
mp-1195424
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; Ba5(In2Sb3)2; Ba-In-Sb
OSTI Identifier:
1732615
DOI:
https://doi.org/10.17188/1732615

Citation Formats

The Materials Project. Materials Data on Ba5(In2Sb3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732615.
The Materials Project. Materials Data on Ba5(In2Sb3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732615
The Materials Project. 2020. "Materials Data on Ba5(In2Sb3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732615. https://www.osti.gov/servlets/purl/1732615. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732615,
title = {Materials Data on Ba5(In2Sb3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5(In2Sb3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.63–3.90 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.57–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted edge and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.69 Å) and two longer (3.71 Å) Ba–Sb bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are four shorter (3.70 Å) and two longer (3.72 Å) Ba–Sb bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.88–3.13 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.87–3.01 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ba2+ and two In2+ atoms to form distorted SbBa5In2 pentagonal bipyramids that share a cornercorner with one SbBa5In2 pentagonal bipyramid, edges with two equivalent SbBa4In2 octahedra, and edges with three equivalent SbBa5In2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two In2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent In2+ atoms. In the fourth Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent In2+ atoms to form SbBa4In2 octahedra that share a cornercorner with one SbBa4In2 octahedra and edges with four equivalent SbBa5In2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 96°.},
doi = {10.17188/1732615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}