Materials Data on La2Al(Ni3H4)3 by Materials Project

Abstract

La2Al(Ni3H4)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.46–2.66 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Al atom. The Ni–Al bond length is 2.42 Å. In the second Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. All Ni–H bond lengths are 1.59 Å. In the fourth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. All Ni–H bond lengths are 1.56 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent H atoms. All Al–H bond lengths are 1.90 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In the second H site, H is bonded in a distorted bent 120 degrees geometry to two equivalent La and two Ni atoms. In the third H site, H is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Ni atoms. In the fourth H site, H is bonded to two equivalent La, one Ni, and one Al atom to form a mixture of distorted edge, face, and corner-sharing HLa2AlNi tetrahedra.