Materials Data on NaCaH6Ir by Materials Project

Abstract

NaCaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Na–H bond lengths are 2.56 Å. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Ca–H bond lengths are 2.56 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent NaH12 cuboctahedra and faces with four equivalent CaH12 cuboctahedra. All Ir–H bond lengths are 1.68 Å. H1- is bonded to two equivalent Na1+, two equivalent Ca2+, and one Ir3+ atom to form a mixture of edge, corner, and face-sharing HNa2Ca2Ir square pyramids.