NaCaIrH6 crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Ca(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ca(1) is bonded to twelve equivalent H(1) atoms to form CaH12 cuboctahedra that share corners with twelve equivalent Ca(1)H12 cuboctahedra, faces with six equivalent Na(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to six equivalent H(1) atoms to form IrH6 octahedra that share faces with four equivalent Na(1)H12 cuboctahedra and faces with four equivalent Ca(1)H12 cuboctahedra. H(1) is bonded to two equivalent Na(1), two equivalent Ca(1), and one Ir(1) atom to form a mixture of corner, edge, and face-sharing HNa2Ca2Ir square pyramids.
NaCaIrH6 crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Ca(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. All Na(1)-H(1) bond lengths are 2.56 Å. Ca(1) is bonded to twelve equivalent H(1) atoms to form CaH12 cuboctahedra that share corners with twelve equivalent Ca(1)H12 cuboctahedra, faces with six equivalent Na(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. All Ca(1)-H(1) bond lengths are 2.56 Å. Ir(1) is bonded to six equivalent H(1) atoms to form IrH6 octahedra that share faces with four equivalent Na(1)H12 cuboctahedra and faces with four equivalent Ca(1)H12 cuboctahedra. All Ir(1)-H(1) bond lengths are 1.68 Å. H(1) is bonded to two equivalent Na(1), two equivalent Ca(1), and one Ir(1) atom to form a mixture of corner, edge, and face-sharing HNa2Ca2Ir square pyramids.