Stability and bonding of new superalkali phosphide species

Abstract

New superalkali phosphide species with the molecular formulas F₂Li₃P, F₂Li₃P₂, and F₄Li₆P were investigated. Using the CBS-QB3 composite method to optimize geometry and energetic parameters, four monophosphides, two diphosphides, and one disuperalkali phosphide were discovered that contain intriguing structural features, including hyperlithiation, phosphorus–phosphorus bonds, and planar tetracoordinated phosphorus. It is believed that these features lend to the stability of these structures and may warrant further experimental investigation of these phosphide species to determine if they could play some role in the development of novel chemical reactions and/or materials.