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Title: Materials Data on Ba2In2Se5 by Materials Project

Abstract

Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 Å. In the second 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 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. Inmore » the third Se2- site, Se2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa3In2 trigonal bipyramids and edges with six SeBa4In trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms.« less

Publication Date:
Other Number(s):
mp-573635
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; Ba2In2Se5; Ba-In-Se
OSTI Identifier:
1276513
DOI:
10.17188/1276513

Citation Formats

The Materials Project. Materials Data on Ba2In2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276513.
The Materials Project. Materials Data on Ba2In2Se5 by Materials Project. United States. doi:10.17188/1276513.
The Materials Project. 2020. "Materials Data on Ba2In2Se5 by Materials Project". United States. doi:10.17188/1276513. https://www.osti.gov/servlets/purl/1276513. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276513,
title = {Materials Data on Ba2In2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 Å. In the second 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 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa3In2 trigonal bipyramids and edges with six SeBa4In trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms.},
doi = {10.17188/1276513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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