Zr3Ni3Al3H2 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and two equivalent H(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to three equivalent Al(1) and two equivalent H(1) atoms. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. H(1) is bonded to three equivalent Zr(1) and two equivalent Ni(2) atoms to form corner-sharing HZr3Ni2 trigonal bipyramids.
Zr3Ni3Al3H2 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and two equivalent H(1) atoms. The Zr(1)-Ni(1) bond length is 2.74 Å. Both Zr(1)-H(1) bond lengths are 2.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Al(1) atoms. All Ni(1)-Al(1) bond lengths are 2.50 Å. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to three equivalent Al(1) and two equivalent H(1) atoms. All Ni(2)-Al(1) bond lengths are 2.59 Å. Both Ni(2)-H(1) bond lengths are 1.86 Å. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. H(1) is bonded to three equivalent Zr(1) and two equivalent Ni(2) atoms to form corner-sharing HZr3Ni2 trigonal bipyramids.