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Title: Materials Data on BaEr2NiO5 by Materials Project

Abstract

Er2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.88 Å) and eight longer (2.96 Å) Ba–O bond lengths. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.42 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Er2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Er3+, and one Ni2+ atom.

Publication Date:
Other Number(s):
mp-19101
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; BaEr2NiO5; Ba-Er-Ni-O
OSTI Identifier:
1193923
DOI:
https://doi.org/10.17188/1193923

Citation Formats

The Materials Project. Materials Data on BaEr2NiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193923.
The Materials Project. Materials Data on BaEr2NiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1193923
The Materials Project. 2020. "Materials Data on BaEr2NiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1193923. https://www.osti.gov/servlets/purl/1193923. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1193923,
title = {Materials Data on BaEr2NiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.88 Å) and eight longer (2.96 Å) Ba–O bond lengths. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.42 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Er2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Er3+, and one Ni2+ atom.},
doi = {10.17188/1193923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}