MgNiH2.0 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded to eight equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing MgH8 hexagonal bipyramids. Ni(1) is bonded in a square co-planar geometry to four equivalent H(1) atoms. H(1) is bonded to four equivalent Mg(1) and two equivalent Ni(1) atoms to form a mixture of edge, face, and corner-sharing HMg4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
MgNiH2.0 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded to eight equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing MgH8 hexagonal bipyramids. All Mg(1)-H(1) bond lengths are 2.29 Å. Ni(1) is bonded in a square co-planar geometry to four equivalent H(1) atoms. All Ni(1)-H(1) bond lengths are 1.61 Å. H(1) is bonded to four equivalent Mg(1) and two equivalent Ni(1) atoms to form a mixture of edge, face, and corner-sharing HMg4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.