U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2NiO4 by Materials Project
Abstract
NiAl2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.97 Å) and two longer (1.98 Å) Ni–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-688785
- 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; Al2NiO4; Al-Ni-O
- OSTI Identifier:
- 1284436
- DOI:
- https://doi.org/10.17188/1284436
Citation Formats
The Materials Project. Materials Data on Al2NiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284436.
The Materials Project. Materials Data on Al2NiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1284436
The Materials Project. 2020.
"Materials Data on Al2NiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1284436. https://www.osti.gov/servlets/purl/1284436. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284436,
title = {Materials Data on Al2NiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiAl2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.97 Å) and two longer (1.98 Å) Ni–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the second O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the third O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the seventh O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids.},
doi = {10.17188/1284436},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}