Elastic, magnetic and electronic properties of iridium phosphide Ir2P

Abstract

Cubic (space group: Fmm) iridium phosphide, Ir2P, has been synthesized at high pressure and high temperature. Angle-dispersive synchrotron X-ray diffraction measurements on Ir2P powder using a diamond-anvil cell at room temperature and high pressures (up to 40.6 GPa) yielded a bulk modulus of B0 = 306(6) GPa and its pressure derivative B0′ = 6.4(5). Such a high bulk modulus attributed to the short and strongly covalent Ir-P bonds as revealed by first – principles calculations and three-dimensionally distributed [IrP4] tetrahedron network. Indentation testing on a well–sintered polycrystalline sample yielded the hardness of 11.8(4) GPa. Relatively low shear modulus of ~64 GPa from theoretical calculations suggests a complicated overall bonding in Ir2P with metallic, ionic, and covalent characteristics. In addition, a spin glass behavior is indicated by magnetic susceptibility measurements.

Structural Diversity and Electronic Properties of 3d Transition Metal Tetraphosphides, TMP4 (TM = V, Cr, Mn, and Fe)

“…For example, CoP and IrP were calculated via first-principles calculations, − and the optoelectronic properties were revealed for IrP. Elastic, magnetic, and electronic properties of Ir 2 P were also calculated . In addition, TaP was studied theoretically to understand the Weyl semimetal feature by Xu et al In this work, the systematic investigations on the structure, chemical bonding, and elastic properties of 3d TMP 4 (TM = V, Cr, Mn, and Fe) were performed using first-principles calculations.…”

“…Elastic, magnetic, and electronic properties of Ir 2 P were also calculated. 33 In addition, TaP was studied theoretically to understand the Weyl semimetal feature by Xu et al 34 In this work, the systematic investigations on the structure, chemical bonding, and elastic properties of 3d TMP 4 (TM = V, Cr, Mn, and Fe) were performed using first-principles calculations. Our findings may inspire further explorations of TMP 4 applications.…”

In Situ Formation of a Sub-Nanometer Iridium Phosphide Catalyst from Supported Organometallic Species

“…While cobalt phosphide 7,17,18,21,22 and rhodium phosphide [23][24][25][26][27][28][29] catalysts have both been the subject of active study in recent literature, the catalytic properties [30][31][32][33] of iridium phosphides have been less explored outside of structural and physical studies over the last half century, [34][35][36][37][38][39][40][41][42][43][44][45] in part due to their difficult syntheses. 46 This is in spite of the fact that, given the similarity often observed in the behavior of metal phosphides to their metal analogues, iridium-derived catalysts have often been found to be exceptional catalysts for reactions of great industrial value 47, 48 such as alkane dehydrogenation.…”

Stability of Zirconium Carbide under High Pressure and High Temperature

“…The structural stability of ZrC at extreme conditions is, of course, one of the most important topics. High pressure is not only a unique approach for novel material synthesis, especially hard or superhard materials such as nanotwined diamond, amorphous diamond, and nanotwined cubic-BN, VB 2 , CrB, and Ir 2 P − but also an important parameter to investigate the structural stability of the materials. A phase transformation from NaCl-type (B1 phase) to CsCl-type (B2 phase) structure under high pressure has been predicted by theoretical calculations. − However, the transition pressures predicted by various theoretical calculations are not consistent, ranging from ∼98 to ∼300 GPa. − So far, there is no experimental study on the stability and phase transitions of ZrC at ultrahigh pressure and temperature.…”