Materials Data on POsSe by Materials Project

Abstract

OsPSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os5+ is bonded to three equivalent P3- and three equivalent Se2- atoms to form OsP3Se3 octahedra that share corners with eight equivalent OsP3Se3 octahedra, corners with three equivalent POs3Se tetrahedra, corners with three equivalent SePOs3 tetrahedra, and edges with two equivalent OsP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are one shorter (2.40 Å) and two longer (2.41 Å) Os–P bond lengths. All Os–Se bond lengths are 2.47 Å. P3- is bonded to three equivalent Os5+ and one Se2- atom to form distorted POs3Se tetrahedra that share corners with three equivalent OsP3Se3 octahedra, corners with four equivalent POs3Se tetrahedra, corners with nine equivalent SePOs3 tetrahedra, and an edgeedge with one POs3Se tetrahedra. The corner-sharing octahedra tilt angles range from 64–72°. The P–Se bond length is 2.45 Å. Se2- is bonded to three equivalent Os5+ and one P3- atom to form SePOs3 tetrahedra that share corners with three equivalent OsP3Se3 octahedra, corners with four equivalent SePOs3 tetrahedra, corners with nine equivalent POs3Se tetrahedra, and an edgeedge with one SePOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–82°.