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Title: Materials Data on BaY2NiO5 by Materials Project

Abstract

Y2BaNiO5 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 (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 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 (1.90 Å) and four longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Y3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Y2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-19325
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; BaY2NiO5; Ba-Ni-O-Y
OSTI Identifier:
1194245
DOI:
https://doi.org/10.17188/1194245

Citation Formats

The Materials Project. Materials Data on BaY2NiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194245.
The Materials Project. Materials Data on BaY2NiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1194245
The Materials Project. 2020. "Materials Data on BaY2NiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1194245. https://www.osti.gov/servlets/purl/1194245. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1194245,
title = {Materials Data on BaY2NiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2BaNiO5 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 (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 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 (1.90 Å) and four longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Y3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Y2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1194245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}