Full potential investigations of structural and electronic properties of ZrSiO4

Solvothermal Syntheses and Characterization of a Series of New Selenidostannates with Lanthanide Complexes as Counterions

“…The total energy is calculated with the density functional theory (DFT) [26][27][28]. The following orbital electrons are treated as valence electrons: H 1s 1 , N 2s 2 2p 3 , C 2s 2 2p 2 , Cl 3s 2 3p 5 , Se 4s 2 4p 4 , Sn 5s2 5 p 2 and Gd 4f 7 5s 2 5p 6 5d 1 6s 2 .…”

Synthesis, characterization and structure refinement of sodium zirconium molibdo-phosphate: Na0.9Zr2Mo0.1P2.9O12 (MoNZP)

“…3 . The Zr O bond is covalent with some degree of ionic character due to hybridization effect between Zr-4d and O-2p states [39]. Similarly, there are two charge density minima for two types of P O bond lengths (1.521 and 1.533 Å).…”

Phase study of SiO2-ZrO2 composites prepared from polymorphic combination of starting powders via a ball-milling followed by calcination

“…Zircon (ZrSiO 4 ) is a readily available raw material in nature and zircon ceramic has interesting physical and chemical properties for technological uses [1][2][3] including excellent thermo-mechanical properties such as a very low coefficient of heat conductivity (5.1 W/mC at room temperature and 3.5 W/mC at 1000 C), a low coefficient of thermal expansion (about 4.1×10 -6 C -1 between 25 and 1400 C), and good high-temperature mechanical strength even at a temperature higher than 1400 C [1,2,4,9]. It is also highly inert even when in contact with molten glass or slag which is appropriate for elevated temperature applications with a low chemical attack such as in steel or glass industries [1,3].…”

“…It is also highly inert even when in contact with molten glass or slag which is appropriate for elevated temperature applications with a low chemical attack such as in steel or glass industries [1,3]. Zircon forms from an equimolar reaction of zirconia (ZrO 2 ) and (silica) SiO 2 .…”