Both Ni–O bond lengths are 1.72 Å. O2- is bonded in a … Checks that POTCARs are valid within a pre-defined input set. The structure is three-dimensional. pymatgen.apps.borg package and obtained via the MaterialsProject REST  The simplest and most successful method of preparation is through pyrolysis of a nickel(II) compounds such as the hydroxide, nitrate, and carbonate, which yield a light green powder. NiO is a versatile hydrogenation catalyst. The structure is given below in the QuantumATK ATK-Python format: this depends on calculations being run within the same input set. , NiO can be prepared by multiple methods. section of our Calculations Guide. The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%). The term strong correlation refers to behavior of electrons in solids that is not well described (often not even in a qualitatively correct manner) by simple one-electron theories such as the local-density approximation (LDA) or Hartree–Fock theory. Both Ni–O bond lengths are 1.72 Å. O2- is bonded in a … The NiO-YSZ composite was synthesized by solid state reaction method. 'PAW_PBE O 08Apr2002']. The Ni atoms have a net magnetic moment and form an anti-ferromagnetic arrangement in the (111) direction of the fcc cell. by Jens Als-Nielsen and Des McMorrow, John Wiley & Sons, Ltd., 2011 (Modern x-ray physics & new developments) X-ray Diffraction, by B.E. Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure), Electrodeposition of NiO and Co3O4: NiO and Co3O4 were deposited onto the yarn surface using the potentiostatic method with a potential of -1.0V for varying time (28 min). Heating nickel oxide with either hydrogen, carbon, or carbon monoxide reduces it to metallic nickel. Like many other binary metal oxides, NiO is often non-stoichiometric, meaning that the Ni:O ratio deviates from 1:1. The coprecipitate of Al(OH)3Ti(OH)4 was obtained by adding aqueous ammonia slo [...]. In order to increase the economic value of local zircon concentrate from Bangka Island, NiO-YSZ was synthesized from Zirconia, ZrO2 that was prepared from local zircon concentrate. Regulation (EC) No 1272/2008 of the European Parliament and of the Council of 16 December 2008 on Classification, Labelling and Packaging of Substances and Mixtures, Amending and Repealing Directives 67/548/EEC and 1999/45/EC and amending Regulation (EC) No 1907/2006 [OJ L 353, 31.12.2008, p. 1]. Scientifically, there are 7 types of crystals structure and shapes divided into Lattices (shape). This class implements the GGA/GGA+U mixing scheme, which allows mixing of National Toxicology Program (NTP) (1996). 1313-99-1) in F344 Rats and B6C3F1 Mice (inhalation studies) US DHHS. Crystal structure of NiO under high pressure Eto, T.; Endo, S.; Imai, M.; Katayama, Y.; Kikegawa, T. Abstract . Registered users can view this depends on calculations being run within the same input set. (1994). predictions of this material's bulk and shear moduli. Upon heating above 400 °C, nickel powder reacts with oxygen to give NiO. For more detail, pelase see Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. The mineralogical form of NiO, bunsenite, is very rare. Annex VI. these fields populated. NiO was also a component in the nickel-iron battery, also known as the Edison Battery, and is a component in fuel cells. entries. Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). It is the principal oxide of nickel. statistical-learning-based of all non-zero Hubbard U values used in the calculation. NiO adopts the NaCl structure, with octahedral Ni and O sites. The Ni atoms have a net magnetic moment and form an anti-ferromagnetic arrangement in the (111) direction of the fcc cell. NiO crystallizes in the orthorhombic Cmmm space group.  Synthesis from the elements by heating the metal in oxygen can yield grey to black powders which indicates nonstoichiometry.. 2016. At first build the crystal structure of NiO in Material Studio. Stability is tested against all potential chemical combinations that result in the material's composition. The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. About 4000 tons of chemical grade NiO are produced annually. Toxicology and Carcinogenesis Studies of Nickel Oxide (CAS No. Like many other binary metal oxides, NiO is often non-stoichiometric, meaning that the Ni:O ratio deviates from 1:1. The structure can be described by a rhombohedral unit cell with 4 atoms in the basis [CdG05].
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