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Title: Materials Data on Ba(ErSe2)2 by Materials Project

Abstract

Ba(ErSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.51 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–Se bond distances ranging from 2.82–2.89 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–Se bond distances ranging from 2.83–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixturemore » of distorted corner and edge-sharing SeBa2Er3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1192805
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(ErSe2)2; Ba-Er-Se
OSTI Identifier:
1753880
DOI:
https://doi.org/10.17188/1753880

Citation Formats

The Materials Project. Materials Data on Ba(ErSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753880.
The Materials Project. Materials Data on Ba(ErSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753880
The Materials Project. 2020. "Materials Data on Ba(ErSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753880. https://www.osti.gov/servlets/purl/1753880. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753880,
title = {Materials Data on Ba(ErSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(ErSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.51 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–Se bond distances ranging from 2.82–2.89 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–Se bond distances ranging from 2.83–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 trigonal bipyramids.},
doi = {10.17188/1753880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}