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Title: Materials Data on BaSrEr4O8 by Materials Project

Abstract

BaSrEr4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.95 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.35 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.33 Å. In the fourth Er3+ site, Er3+ is bonded to sixmore » O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Er3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of corner and edge-sharing OSr2Er3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form distorted edge-sharing OBa2Er3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227774
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; BaSrEr4O8; Ba-Er-O-Sr
OSTI Identifier:
1654897
DOI:
https://doi.org/10.17188/1654897

Citation Formats

The Materials Project. Materials Data on BaSrEr4O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654897.
The Materials Project. Materials Data on BaSrEr4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1654897
The Materials Project. 2019. "Materials Data on BaSrEr4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1654897. https://www.osti.gov/servlets/purl/1654897. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1654897,
title = {Materials Data on BaSrEr4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrEr4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.95 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.35 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.33 Å. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Er3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of corner and edge-sharing OSr2Er3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form distorted edge-sharing OBa2Er3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms.},
doi = {10.17188/1654897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}