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The Structure and Properties of Magnesium‐Phosphorus Compounds Under Pressure
Author(s) -
Liu Yunxian,
Wang Chao,
Lv Pin,
Sun Hairui,
Duan Defang
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201801749
Subject(s) - stoichiometry , crystallography , magnesium , crystal structure , ion , chemistry , quadrilateral , superconductivity , phosphorus , thermodynamics , organic chemistry , physics , finite element method , quantum mechanics
Inspired by the emergence of compounds with novel structures and unique properties (i.e., superconductivity and hardness) under high pressure, we systematically explored a binary Mg−P system under pressure, combining first‐principles calculations with structure prediction. Several stoichiometries (Mg 3 P, Mg 2 P, MgP, MgP 2 , and MgP 3 ) were predicted to be stable under pressure. Especially, the P−P bonding patterns are different in the P‐rich compounds and the Mg‐rich compounds: in the former, the P−P bonding patterns form P 2 , P 3 , quadrilateral units, P−P⋅⋅⋅P chains or disordered “graphene‐like” sublattice, while in the latter, the P−P bonding patterns eventually evolve isolated P ions. The analysis of integrated‐crystal orbital Hamilton populations reveals that the P−P interactions are mainly responsible for the structural stability. The P‐rich compounds with stoichiometries of MgP, MgP 2 and MgP 3 exhibit superconductive behaviors, and these phases show T c in the range of 4.3–20 K. Our study provides useful information for understanding the Mg‐P binary compounds at high pressure.