The solid-state chemistry of phosphides, phosphide oxides, and phosphide halides is reviewed. Phosphorus is outstanding, since no other element approaches phosphorus in the variety of homoatomic connected polyanions formed, as a result of its relatively low electronegativity and stereochemical features. The article covers the various synthesis techniques for solid-state phosphides, the crystal chemistry, and chemical bonding. Besides the metal-rich phosphides with pronounced metal–metal bonding, the large family of polyphosphides, which exhibits an unexpected wealth of chemical composition, is discussed. Furthermore, the largely varying magnetic, electronic, and catalytic properties are reviewed.


Keywords:

phosphides;
chemical bonding;
magnetism;
superconductivity;
solid-state synthesis;
crystal chemistry;
Zintl-Klemm concept;
Zintl compounds

Phosphides: Solid-State Chemistry

Chapter 113 High-pressure studies — Structural aspects

Thorium pnictides, besides their simple electronic structure, have been in the spotlight because of unique mechanical, electronic, and thermal properties. In this paper, we report on the first-principles calculations of structural, electronic, magnetic, and thermoelectric properties of thorium monopnictides ThPn (Pn =N, P, As) within density-functional-theory (DFT) formalism under ambient conditions. The equilibrium lattice parameters and bulk moduli are computed by fitting the total energy of the unit cell at various volumes into the Murnaghan’s equation of state. To compute the structural properties, we have employed all-electron full-potential linearized augmented plane wave plus local orbits (FP-LAPW + lo) method by treating exchange–correlation energy terms within local density approximation (LDA) and spin-polarized density approximation (LSDA). Moreover, a comparative analysis of DFT predictions on electronic structure is made with Wu–Cohen (WC) and Perdew–Burke–Ernzerhof (PBE) corrections to GGA as well as newly introduced PBEsol energy exchange–correlation functionals. For the electronic band structures, total and partial density of states, and magnetic moments of the compounds, however, we have implemented first time the LDA + U method to account for the possible strong correlation effects arising from the 5f electrons of Th atoms. On the other hand, Boltzmann transport theory is executed within relaxation time approximation, for the first-time reported thermoelectric properties of the compounds. Although the monopnictides have shown large values of thermoelectric power factor of the order of 1012 Wm−1·K−2·s−1, however, simultaneous higher values of thermal conductivity of the order of 1016 Wm−1·K−1·s−1 render them with lower values of thermoelectric efficiency. The small spin magnetic moments confirm the non-magnetic character of the monopnictides. The obtained results have been compared with the earlier theoretical and experimental studies.

A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides Th Pn ( Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

An improved interaction potential model (IIPM) has been formulated to theoretically predict the pressure induced phase transition, elastic properties and thermophysical properties of thorium monopnictides (ThX; X = N, P, As and Sb). The phase transition pressures and volume drop obtained from this model show a better agreement with the available experimental than theoretical results. We have achieved elastic moduli, anisotropy factor, Poisson's ratio, Kleinman parameter, shear and stiffness constants on the basis of the calculated elastic constants. To know the anharmonic properties, we have also computed the third-order elastic constants, first-order pressure derivatives of second-order elastic constants and thermophysical quantities. Our results are in reasonable agreement with available measured and others reported data which supports the validity of model.

Study of phase transformation and elastic properties of ThX (X = N, P, As and Sb) under high-pressure

Ab initio study of elastic and electronic properties of cubic thorium pnictides ThPn and Th3Pn4 (Pn = P, As, and Sb)

High-pressure X-ray diffraction studies have been performed on ThP using synchrotron radiation and a diamond-anvil cell. The bulk modulus B0 and its pressure derivative B′0 have been determined (B0 = 137 GPa; B′0 = 5.1). A phase transition from the NaCl structure to the CsCl structure was observed at about 30 GPa.

Crystal structure and the equation of state of thorium monophosphide for pressures up to 50 GPa

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Crystal structure and the equation of state of thorium monophosphide for pressures up to 50 GPa