The new compound AgMnPO4 has been synthesized by a solid-state reaction route. Its crystal structure was determined from single-crystal X-ray diffraction data. AgMnPO4 crystallizes with triclinic symmetry, space group P1̄, a = 9.6710(6), b = 5.695(2), c = 6.629(3) Å, α = 102.55(3), β = 105.85(2), γ = 80.70(2)◦, and Z = 4. Its structure is built up fromMnO6,MnO5 and PO4 polyhedra forming tunnels ...

The structure of 2,3,6,7,10,11-hexahydroxytriphenylene (hhtp) methanol monosolvate, C18H12O6·CH3OH, has triclinic symmetry (space group P-1). The compound has a three-dimensional layered network structure formed by intermolecular hydrogen bonding. Structure analysis with Hirshfeld surfaces is shown to be a sensitive method for comparing π-stacking effects in the five known solvates of hhtp. The...

It is shown that there is a dynamic lattice instability in the aristotype P63/m structure of A10(PO4)6F2 apatites containing divalent A-site Cd or Hg cations with (n - 1)d(10)ns(0) electronic configurations. The distortion to a low-symmetry P\bar{1} triclinic structure is driven by an electronic mechanism rather than from ionic size mismatch. Our theoretical work provides key insights into the ...

Spectroscopic properties of a series of (Sr0.98-xBaxEu0.02)Si2O2N2 (0 ≤ x ≤ 0.98) compounds has been studied under high hydrostatic pressure applied in a diamond anvil cell up to 200 kbar. At ambient pressure the crystal structures of (Sr0.98-xBaxEu0.02)Si2O2N2 (0 ≤ x ≤ 0.98) are related to the ratio of strontium to barium and three different phases exists: orthorhombic Pbcn(0.78 ≤ x ≤ 0.98), t...

Zinc (II) complex, [Zn(25-MBTSC)2I2] (1), where (25-MBTSC = (E)-2-(2,5-dimethoxybenzaldehyde) thiosemicarbazone, has been synthesized from the reaction of ZnI2 with 25-MBTSC in methanol as solvent at 25 ºC. It was characterized by elemental analysis (CHN) and is confirmed by single-crystal X-ray diffraction analysis. The complex 1 crystallizes in a triclinic system, with space group P-ī, having...

The structural, electronic, mechanical, and thermal properties of Hf6Ta2O17 are studied using density functional theory. Helmholtz free energy is computed for various symmetry constraints on the structure during lattice optimization atomic configuration relaxation. energies calculated from Γ-point phonon frequencies demonstrate a preference slightly lowered symmetry, preferring triclinic rather...

We numerically depict the complete angular distributions of luminescence and absorption properties in biaxial media, by calculating the imaginary part of the optical index for all directions of propagation. Our simulations show a double-layer surface with specific topology and symmetry properties that greatly differ from those of the refractive index surface. Our calculations show that the two ...

A new triclinic polymorph of the title compound, [PdCl(2)(C(18)H(15)P)(2)], has two independent molecules in the unit cell, with the Pd atoms located on inversion centres. One molecule has an eclipsed conformation, whereas the second molecule adopts a gauche conformation. The molecules with a gauche conformation are involved in weak intermolecular C-H···Cl-Pd interactions with symmetry-related ...

Comproportionation reactions of yttrium triiodide, yttrium and nickel led to the formation of the compound [NiY6]I10, which is isostructural with the prototypical [RuY6]I10. In particular, [NiY6]I10 is composed of isolated nickel centered yttrium octa-hedra (site symmetry -1) that are further surrounded by iodide ligands to construct a three-dimensional cluster complex framework. Although this ...