Materials Data on LaMg2H7Pd by Materials Project

Abstract

LaMg2PdH7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.35 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.28 Å. La is bonded in a 12-coordinate geometry to twelve H atoms. There are a spread of La–H bond distances ranging from 2.33–2.86 Å. Pd is bonded in a distorted tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.73–1.76 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two Mg and two equivalent La atoms. In the second H site, H is bonded to two Mg and two equivalent La atoms to form distorted corner-sharing HLa2Mg2 tetrahedra. In the third H site, H is bonded in a 1-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the fourth H site, H is bonded in a distorted rectangular see-saw-like geometry to two Mg, one La, and one Pd atom. In the fifth H site, H is bonded in a 2-coordinate geometry to two equivalent Mg, one La, and one Pd atom. In the sixth H site, H is bonded in a 4-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the seventh H site, H is bonded in a distorted trigonal planar geometry to one Mg and two equivalent La atoms.