Li4RuH6 crystallizes in the trigonal R-3c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to eight equivalent H(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. H(1) is bonded to one Li(1), four equivalent Li(2), and one Ru(1) atom to form a mixture of distorted face, corner, and edge-sharing HLi5Ru octahedra. The corner-sharing octahedral tilt angles range from 0-64°.
Li4RuH6 crystallizes in the trigonal R-3c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. All Li(1)-H(1) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to eight equivalent H(1) atoms. There are a spread of Li(2)-H(1) bond distances ranging from 2.10-2.30 Å. Ru(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. All Ru(1)-H(1) bond lengths are 1.71 Å. H(1) is bonded to one Li(1), four equivalent Li(2), and one Ru(1) atom to form a mixture of distorted face, corner, and edge-sharing HLi5Ru octahedra. The corner-sharing octahedral tilt angles range from 0-64°.