Materials Data on Ca2FeH6 by Materials Project

Ca2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Ca–H bond lengths are 2.48 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Fe–H bond lengths are 1.59 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one Fe2+ atom.