Materials Data on MoP4 by Materials Project

Abstract

MoP4 is Hausmannite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo4+ is bonded to six P1- atoms to form MoP6 octahedra that share corners with six equivalent PMo2P2 tetrahedra and edges with two equivalent MoP6 octahedra. There are a spread of Mo–P bond distances ranging from 2.40–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted rectangular see-saw-like geometry to one Mo4+ and three P1- atoms. There are a spread of P–P bond distances ranging from 2.22–2.24 Å. In the second P1- site, P1- is bonded to two equivalent Mo4+ and two P1- atoms to form PMo2P2 tetrahedra that share corners with three equivalent MoP6 octahedra, corners with four equivalent PMo2P2 tetrahedra, and an edgeedge with one PMo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–P bond length is 2.21 Å.