Materials Data on PRuS by Materials Project

Abstract

Ru(PS) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form distorted RuP3S3 octahedra that share corners with eight equivalent RuP3S3 octahedra, corners with three equivalent PRu3S tetrahedra, corners with three equivalent SPRu3 tetrahedra, and edges with two equivalent RuP3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ru–P bond distances ranging from 2.39–2.41 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Ru–S bond lengths. P3- is bonded to three equivalent Ru5+ and one S2- atom to form distorted PRu3S tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent PRu3S tetrahedra, corners with nine equivalent SPRu3 tetrahedra, and an edgeedge with one PRu3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Ru5+ and one P3- atom to form SPRu3 tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent SPRu3 tetrahedra, corners with nine equivalent PRu3S tetrahedra, and an edgeedge with one SPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.