Materials Data on Er3Al2Ni6H7 by Materials Project

Abstract

Er3Ni6Al2H7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent H atoms. All Er–H bond lengths are 2.14 Å. Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent H atoms. Both Ni–Al bond lengths are 2.51 Å. Both Ni–H bond lengths are 1.70 Å. Al is bonded in a distorted linear geometry to six equivalent Ni and two equivalent H atoms. Both Al–H bond lengths are 2.00 Å. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Er and one Al atom to form a mixture of edge and corner-sharing HEr3Al tetrahedra. In the second H site, H is bonded to four equivalent Ni atoms to form distorted corner-sharing HNi4 tetrahedra.