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Title: Materials Data on Y2(NiO3)3 by Materials Project

Abstract

Y2(NiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry tomore » one Y3+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two Y3+ and two Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ni4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-12303
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; Y2(NiO3)3; Ni-O-Y
OSTI Identifier:
1318521
DOI:
https://doi.org/10.17188/1318521

Citation Formats

The Materials Project. Materials Data on Y2(NiO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318521.
The Materials Project. Materials Data on Y2(NiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1318521
The Materials Project. 2020. "Materials Data on Y2(NiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1318521. https://www.osti.gov/servlets/purl/1318521. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1318521,
title = {Materials Data on Y2(NiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2(NiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two Y3+ and two Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ni4+ atoms.},
doi = {10.17188/1318521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}