Materials Data on PRuSe by Materials Project

Abstract

RuPSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent P3- and three equivalent Se2- atoms to form RuP3Se3 octahedra that share corners with eight equivalent RuP3Se3 octahedra, corners with three equivalent PRu3Se tetrahedra, corners with three equivalent SePRu3 tetrahedra, and edges with two equivalent RuP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ru–P bond lengths. There are one shorter (2.45 Å) and two longer (2.46 Å) Ru–Se bond lengths. P3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted PRu3Se tetrahedra that share corners with three equivalent RuP3Se3 octahedra, corners with four equivalent PRu3Se tetrahedra, corners with nine equivalent SePRu3 tetrahedra, and an edgeedge with one PRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 65–71°. The P–Se bond length is 2.42 Å. Se2- is bonded to three equivalent Ru5+ and one P3- atom to form SePRu3 tetrahedra that share corners with three equivalent RuP3Se3 octahedra, corners with four equivalent SePRu3 tetrahedra, corners with nine equivalent PRu3Se tetrahedra, and an edgeedge with one SePRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.