Materials Data on AsRuSe by Materials Project

Abstract

RuAsSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form distorted RuAs3Se3 octahedra that share corners with eight equivalent RuAs3Se3 octahedra, corners with three equivalent AsRu3Se tetrahedra, corners with three equivalent SeAsRu3 tetrahedra, and edges with two equivalent RuAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are one shorter (2.50 Å) and two longer (2.52 Å) Ru–As bond lengths. There are two shorter (2.45 Å) and one longer (2.46 Å) Ru–Se bond lengths. As3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted AsRu3Se tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent AsRu3Se tetrahedra, corners with nine equivalent SeAsRu3 tetrahedra, and an edgeedge with one AsRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The As–Se bond length is 2.56 Å. Se2- is bonded to three equivalent Ru5+ and one As3- atom to form SeAsRu3 tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent SeAsRu3 tetrahedra, corners with nine equivalent AsRu3Se tetrahedra, and an edgeedge with one SeAsRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°.