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Title: Materials Data on Ga2NiO4 by Materials Project

Abstract

NiGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Ni–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+ and two Ga3+ atoms.more » In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-35236
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; Ga2NiO4; Ga-Ni-O
OSTI Identifier:
1206964
DOI:
https://doi.org/10.17188/1206964

Citation Formats

The Materials Project. Materials Data on Ga2NiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206964.
The Materials Project. Materials Data on Ga2NiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1206964
The Materials Project. 2020. "Materials Data on Ga2NiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1206964. https://www.osti.gov/servlets/purl/1206964. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206964,
title = {Materials Data on Ga2NiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Ni–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three Ga3+ atoms.},
doi = {10.17188/1206964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}