An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite

Article Abstract:

A multiple representation of the experimental electron density distribution for the high-pressure silica polymorph coesite, using Hirshfeld-type radial functions, is prepared with single-crystal X-ray diffraction data recorded to a sin theta (sub max)/lambda value of 1.21 angstrom (sub -1) at 100 K. It is suggested that the value of the electron density at the bond critical point for a given bonded interaction is the reliable measure of bond type.

Analysis, Structure

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Model structures and electron density distributions for the silica polymorph coesite at pressure: an assessment of OO bonded interactions

Article Abstract:

The framework structure and the bond critical point (bcp) properties of the electron density distribution for the high-pressure silica polymorph coesite are outlined. It is found that the bcp properties of the model structure agree with those observed at ambient conditions to within ~10 percent, on average, with several of the properties observed to correlate with the observed SiO bond lengths, R(SiO).

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Observations, Silica, Atomic properties

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Electron density distributions calculated for the nickel sulfides millerite, vaesite, and heazlewoodite and nickel metal: A case for the importance of Ni-Ni bond paths for electron transport

Article Abstract:

Bond paths and the bond critical point properties were calculated for the bonded interactions comprising the nickel sulfide minerals millerite, NiS, vaesite, NiS2 and haezelwoodite, Ni3S2 and Ni metal. The reduced net charges were observed on the Ni atoms in haezelwoodite and were related to its Ni-Ni metal bonded interactions and to greater covalent character of its bonds.

Science & research, Industrial inorganic chemicals, not elsewhere classified, Nickel Compounds, Research, Optical properties, Electron transport

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