Materials Data on Ni3(AsO4)4 by Materials Project
Ni3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni3(AsO4)4 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.26 Å. In the second Ni4+ site, Ni4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NiO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one As5+ 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:
- 1322208
- Report Number(s):
- mvc-6713
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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