Materials Data on LiMgH3 by Materials Project

Abstract

LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form distorted LiH6 octahedra that share corners with three equivalent MgH6 octahedra, corners with six equivalent LiH6 octahedra, edges with three equivalent MgH6 octahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (1.93 Å) and three longer (2.07 Å) Li–H bond lengths. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with three equivalent LiH6 octahedra, corners with six equivalent MgH6 octahedra, edges with three equivalent LiH6 octahedra, and a faceface with one LiH6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.92 Å) and three longer (2.01 Å) Mg–H bond length. H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing HLi2Mg2 trigonal pyramids.