Materials Data on LiMgH6Ir by Materials Project
LiMgIrH6 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve H1- atoms to form distorted LiH12 cuboctahedra that share corners with four equivalent MgH12 cuboctahedra, corners with eight equivalent LiH12 cuboctahedra, faces with two equivalent LiH12 cuboctahedra, faces with four equivalent MgH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. There are four shorter (2.33 Å) and eight longer (2.36 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded to twelve equivalent H1- atoms to form distorted LiH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent LiH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Li–H bond lengths are 2.35 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent LiH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Mg–H bond lengths are 2.38 Å. In the second Mg2+ site, Mg2+ is bonded to twelve H1- atoms to form MgH12 cuboctahedra that share corners with four equivalent LiH12 cuboctahedra, corners with eight equivalent MgH12 cuboctahedra, faces with two equivalent MgH12 cuboctahedra, faces with four equivalent LiH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Mg–H bond lengths are 2.36 Å. Ir3+ is bonded to six H1- atoms to form IrH6 octahedra that share faces with four LiH12 cuboctahedra and faces with four MgH12 cuboctahedra. All Ir–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to one Li1+, three Mg2+, and one Ir3+ atom to form a mixture of face, edge, and corner-sharing HLiMg3Ir square pyramids. In the second H1- site, H1- is bonded to three Li1+, one Mg2+, and one Ir3+ atom to form a mixture of distorted face, edge, and corner-sharing HLi3MgIr square pyramids.