Materials Data on Zr3Al3Ni3H2 by Materials Project
Zr3Ni3Al3H2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent H atoms. The Zr–Ni bond length is 2.74 Å. Both Zr–H bond lengths are 2.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to three equivalent Al and two equivalent H atoms. All Ni–Al bond lengths are 2.59 Å. Both Ni–H bond lengths are 1.86 Å. Al is bonded in a 4-coordinate geometry to four Ni atoms. H is bonded to three equivalent Zr and two equivalent Ni atoms to form corner-sharing HZr3Ni2 trigonal bipyramids.