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Title: Materials Data on Ba2YInSe5 by Materials Project

Abstract

Ba2YInSe5 crystallizes in the orthorhombic Cmc2_1 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 3.32–3.91 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 3.30–3.68 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with two equivalent YSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Y–Se bond distances ranging from 2.77–3.10 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent YSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Y3+ atom to form SeBa4Y square pyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Y2 trigonalmore » bipyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with three equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted SeBa3Y2 trigonal bipyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with six SeBa4Y square pyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with two equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted SeBa3Y2In octahedra that share corners with six SeBa4Y square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with two equivalent SeBa3Y2In octahedra, edges with three equivalent SeBa4Y square pyramids, edges with three equivalent SeBa3Y2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4Y square pyramids, corners with four equivalent SeBa3Y2 trigonal bipyramids, edges with four SeBa4Y square pyramids, an edgeedge with one SeBa3Y2 trigonal bipyramid, and a faceface with one SeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 41–67°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1205397
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; Ba2YInSe5; Ba-In-Se-Y
OSTI Identifier:
1744256
DOI:
https://doi.org/10.17188/1744256

Citation Formats

The Materials Project. Materials Data on Ba2YInSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744256.
The Materials Project. Materials Data on Ba2YInSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1744256
The Materials Project. 2020. "Materials Data on Ba2YInSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1744256. https://www.osti.gov/servlets/purl/1744256. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1744256,
title = {Materials Data on Ba2YInSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YInSe5 crystallizes in the orthorhombic Cmc2_1 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 3.32–3.91 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 3.30–3.68 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with two equivalent YSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Y–Se bond distances ranging from 2.77–3.10 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent YSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Y3+ atom to form SeBa4Y square pyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with three equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted SeBa3Y2 trigonal bipyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with six SeBa4Y square pyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with two equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted SeBa3Y2In octahedra that share corners with six SeBa4Y square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with two equivalent SeBa3Y2In octahedra, edges with three equivalent SeBa4Y square pyramids, edges with three equivalent SeBa3Y2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4Y square pyramids, corners with four equivalent SeBa3Y2 trigonal bipyramids, edges with four SeBa4Y square pyramids, an edgeedge with one SeBa3Y2 trigonal bipyramid, and a faceface with one SeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 41–67°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.},
doi = {10.17188/1744256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}