Materials Data on AlNiO3 by Materials Project

doi:10.17188/1319097

Title: Materials Data on AlNiO3 by Materials Project

Dataset
Other Related Research

Abstract

NiAlO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with four equivalent AlO6 pentagonal pyramids, and edges with four equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–O bond distances ranging from 1.86–2.20 Å. Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent NiO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mvc-14277

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; AlNiO3; Al-Ni-O

OSTI Identifier:: 1319097

DOI:: https://doi.org/10.17188/1319097

Citation Formats


                    The Materials Project. Materials Data on AlNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319097.

Copy to clipboard


                    The Materials Project. Materials Data on AlNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319097

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on AlNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319097.  https://www.osti.gov/servlets/purl/1319097. Pub date:Fri Jun 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1319097,

  title        = {Materials Data on AlNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiAlO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with four equivalent AlO6 pentagonal pyramids, and edges with four equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–O bond distances ranging from 1.86–2.20 Å. Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent NiO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1319097},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1319097

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on AlNiO3 by Materials Project

Dataset The Materials Project

NiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.83 Å. Al3+ is bonded to twelve equivalent O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Al–O bond lengths are 2.59 Å. O2- ismore »« less
Materials Data on AlNiO3 by Materials Project

Dataset The Materials Project

NiAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.80 Å) and two longer (1.90 Å) Ni–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent NiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.00 Å. There are twomore »« less
Materials Data on AlNiO3 by Materials Project

Dataset The Materials Project

NiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.98–2.45 Å. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.22 Å. Theremore »« less
Materials Data on AlNiO3 by Materials Project

Dataset The Materials Project

NiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to twelve equivalent O2- atoms to form NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ni–O bond lengths are 2.59 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.83 Å. O2- ismore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records