Materials Data on AlNi(WO4)2 by Materials Project
NiAl(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of W–O bond distances ranging from 1.86–2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Ni2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W+5.50+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Ni2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W+5.50+ and one Al3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1322399
- Report Number(s):
- mvc-694
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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