Madelung energies of 16 olivine-type structures of phosphates, silicates, borates and beryllates were computed for varying charges in sites M(1) and M (2). Predictions on the distributions of cations in sites M(1) and M(2) made on the basis of such energy calcns., agree with all the refinements published so far for structures of the olivine-type. The calcns. indicate a lower Madelung energy for ordered cations. Site preferences of many elements in olivine-type structures are predicted
Using the extended Huckel method, the 3d electronic energies of Fe2+ in gillespite, olivine (Ml and ...
B3LYP periodic simulations have been carried out to study some physicochemical properties of the bul...
All interatomic distances [D(calc.)j] in Pbnm silicate olivines are linearly related with M1 and M2 ...
Madelung energies of 16 olivine-type structures of phosphates, silicates, borates and beryllates wer...
We report studies based on a combination of ab initio electronic structure and Monte Carlo (MC) tech...
A general formula for olivine-type compounds is (Ml)(M2)TOa, where Ml and M2 represent octahedrally ...
The crystal structures of five natural samples of the lithiophilite–triphylite series [Li(Mn,Fe)PO4;...
The evaluation of the energy of formation of point defects in silicates is developed using solid-sta...
The Madelung constants of ionic solids relate to their geometry and electrostatic interactions. Furt...
A method has been derived to estimate both the bulk composition and the distribution of Mg and Mn an...
The crystal structures of natural liebenbergite{Ni1.52Coe.e5Fee6eMgo.ra)SiOa-from Bar-berton, South ...
Olivine/liquid partition coefficients for most trace elements relevant in petrogenetic studies are p...
Summary. The humites are structurally analogous to olivine wherein the replace-ment of four oxygen b...
Summary. The four principles governing the cation distribution i various octa-hedral metal sites in ...
In minerals exhibiting cation disorder, the variation in crystal structure environments can be studi...
Using the extended Huckel method, the 3d electronic energies of Fe2+ in gillespite, olivine (Ml and ...
B3LYP periodic simulations have been carried out to study some physicochemical properties of the bul...
All interatomic distances [D(calc.)j] in Pbnm silicate olivines are linearly related with M1 and M2 ...
Madelung energies of 16 olivine-type structures of phosphates, silicates, borates and beryllates wer...
We report studies based on a combination of ab initio electronic structure and Monte Carlo (MC) tech...
A general formula for olivine-type compounds is (Ml)(M2)TOa, where Ml and M2 represent octahedrally ...
The crystal structures of five natural samples of the lithiophilite–triphylite series [Li(Mn,Fe)PO4;...
The evaluation of the energy of formation of point defects in silicates is developed using solid-sta...
The Madelung constants of ionic solids relate to their geometry and electrostatic interactions. Furt...
A method has been derived to estimate both the bulk composition and the distribution of Mg and Mn an...
The crystal structures of natural liebenbergite{Ni1.52Coe.e5Fee6eMgo.ra)SiOa-from Bar-berton, South ...
Olivine/liquid partition coefficients for most trace elements relevant in petrogenetic studies are p...
Summary. The humites are structurally analogous to olivine wherein the replace-ment of four oxygen b...
Summary. The four principles governing the cation distribution i various octa-hedral metal sites in ...
In minerals exhibiting cation disorder, the variation in crystal structure environments can be studi...
Using the extended Huckel method, the 3d electronic energies of Fe2+ in gillespite, olivine (Ml and ...
B3LYP periodic simulations have been carried out to study some physicochemical properties of the bul...
All interatomic distances [D(calc.)j] in Pbnm silicate olivines are linearly related with M1 and M2 ...