CaNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. 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 Ca(1)H12 cuboctahedra, and faces with eight equivalent Ni(1)H6 octahedra. Ni(1) is bonded to six equivalent H(1) atoms to form NiH6 octahedra that share corners with six equivalent Ni(1)H6 octahedra and faces with eight equivalent Ca(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. H(1) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form a mixture of edge, face, and corner-sharing HCa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
CaNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. 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 Ca(1)H12 cuboctahedra, and faces with eight equivalent Ni(1)H6 octahedra. All Ca(1)-H(1) bond lengths are 2.48 Å. Ni(1) is bonded to six equivalent H(1) atoms to form NiH6 octahedra that share corners with six equivalent Ni(1)H6 octahedra and faces with eight equivalent Ca(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ni(1)-H(1) bond lengths are 1.75 Å. H(1) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form a mixture of edge, face, and corner-sharing HCa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.