Synthesis, Crystal Structure, and Magnetic Properties of R2Mg3SiPn6 (R = La, Ce; Pn = P, As).
Jian WangJoshua T GreenfieldKirill KovnirPublished in: Inorganic chemistry (2017)
Four new quaternary pnictides, R2Mg3SiPn6 (R = La, Ce; Pn = P, As), were synthesized via high-temperature solid-state reactions and gas-phase transport reactions with iodine. Their crystal structures were determined by single crystal X-ray diffraction. All four compounds are isostructural and crystallize in a new structure type in the orthorhombic space group Pnma (No. 62, Z = 4), Pearson symbol oP48. The crystal structures of R2Mg3SiPn6 are composed of two-dimensional puckered MgP3 layers, which are connected in a three-dimensional framework by P-P dimers and MgSiP4 double-tetrahedral chains. Rare-earth cations are encapsulated inside the channels of the framework running along [010]. Quantum-chemical calculations predict that La2Mg3SiP6 is an indirect narrow bandgap semiconductor. The Mg-P bonding in MgP4 tetrahedra and MgP6 octahedra was analyzed by means of crystal orbital Hamilton population (COHP) analysis. Magnetic characterization of Ce-containing compounds confirmed the trivalent nature of cerium atoms and revealed complex ferrimagnetic ordering at low temperatures.
Keyphrases
- solid state
- crystal structure
- high temperature
- molecular dynamics
- energy transfer
- magnetic resonance imaging
- high resolution
- molecularly imprinted
- dual energy
- single cell
- computed tomography
- density functional theory
- high intensity
- ionic liquid
- molecular dynamics simulations
- data analysis
- simultaneous determination