LiBeH3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form LiH6 octahedra that share corners with six equivalent Be(1)H4 tetrahedra and edges with two equivalent Li(1)H6 octahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. Be(1) is bonded to one H(1), one H(2), and two equivalent H(3) atoms to form BeH4 tetrahedra that share corners with three equivalent Li(1)H6 octahedra and corners with two equivalent Be(1)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. There are three inequivalent H sites. In the first H site, H(1) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra. In the second H site, H(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Be(1) atom. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Be(1) atoms.
LiBeH3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form LiH6 octahedra that share corners with six equivalent Be(1)H4 tetrahedra and edges with two equivalent Li(1)H6 octahedra. Both Li(1)-H(2) bond lengths are 1.88 Å. There are two shorter (1.86 Å) and two longer (1.96 Å) Li(1)-H(1) bond lengths. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. Both Li(2)-H(1) bond lengths are 1.98 Å. Both Li(2)-H(2) bond lengths are 1.92 Å. Both Li(2)-H(3) bond lengths are 2.20 Å. Be(1) is bonded to one H(1), one H(2), and two equivalent H(3) atoms to form BeH4 tetrahedra that share corners with three equivalent Li(1)H6 octahedra and corners with two equivalent Be(1)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. The Be(1)-H(1) bond length is 1.41 Å. The Be(1)-H(2) bond length is 1.41 Å. Both Be(1)-H(3) bond lengths are 1.49 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra. In the second H site, H(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Be(1) atom. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Be(1) atoms.