Materials Data on Co3H by Materials Project

Abstract

Co3H is H-Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent H atoms. All Co–Co bond lengths are 2.47 Å. All Co–H bond lengths are 1.83 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent HCo6 octahedra, edges with six equivalent CoCo12 cuboctahedra, edges with six equivalent HCo6 octahedra, and faces with six equivalent CoCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. All Co–Co bond lengths are 2.55 Å. H is bonded to six equivalent Co atoms to form HCo6 octahedra that share corners with six equivalent CoCo12 cuboctahedra, edges with six equivalent CoCo12 cuboctahedra, and edges with six equivalent HCo6 octahedra.