Materials Data on Al2NiO4 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284436· OSTI ID:1284436

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284436
• Report Number(s): mp-688785
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-O
Al2NiO4
crystal structure