Materials Data on Eu(MgH3)2 by Materials Project

Abstract

EuMg2H6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Mg–H bond distances ranging from 1.80–2.22 Å. Eu2+ is bonded to twelve H1- atoms to form a mixture of corner and face-sharing EuH12 cuboctahedra. There are eight shorter (2.52 Å) and four longer (2.65 Å) Eu–H bond lengths. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms. In the second H1- site, H1- is bonded to two equivalent Mg2+ and four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing HEu4Mg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.