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Title: Materials Data on Ba(InSe2)2 by Materials Project

Abstract

BaIn2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.48 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.47 Å) Ba–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and two In3+more » atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.« less

Publication Date:
Other Number(s):
mp-21766
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; Ba(InSe2)2; Ba-In-Se
OSTI Identifier:
1197157
DOI:
https://doi.org/10.17188/1197157

Citation Formats

The Materials Project. Materials Data on Ba(InSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197157.
The Materials Project. Materials Data on Ba(InSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1197157
The Materials Project. 2020. "Materials Data on Ba(InSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1197157. https://www.osti.gov/servlets/purl/1197157. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1197157,
title = {Materials Data on Ba(InSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaIn2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.48 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.47 Å) Ba–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.},
doi = {10.17188/1197157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}