Materials Data on Sr2MgH6 by Materials Project

Abstract

Sr2MgH6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent H1- atoms to form SrH12 cuboctahedra that share corners with six equivalent SrH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent SrH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sr–H bond distances ranging from 2.57–2.75 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent SrH12 cuboctahedra and faces with six equivalent SrH12 cuboctahedra. All Mg–H bond lengths are 1.96 Å. H1- is bonded to four equivalent Sr2+ and one Mg2+ atom to form a mixture of distorted face, edge, and corner-sharing HSr4Mg trigonal bipyramids.