LiBeH3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(3), and four equivalent H(2) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(4), and four equivalent H(2) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent H(1) and two equivalent H(4) atoms to form corner-sharing BeH4 tetrahedra. In the second Be site, Be(2) is bonded to one H(3), one H(4), and two equivalent H(2) atoms to form corner-sharing BeH4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(2) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Be(2) atoms. In the fourth H site, H(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Be(1), and one Be(2) atom.
LiBeH3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(3), and four equivalent H(2) atoms. Both Li(1)-H(1) bond lengths are 1.98 Å. Both Li(1)-H(3) bond lengths are 2.15 Å. All Li(1)-H(2) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(4), and four equivalent H(2) atoms. Both Li(2)-H(1) bond lengths are 2.23 Å. Both Li(2)-H(4) bond lengths are 2.16 Å. There are two shorter (1.96 Å) and two longer (2.18 Å) Li(2)-H(2) bond lengths. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent H(1) and two equivalent H(4) atoms to form corner-sharing BeH4 tetrahedra. Both Be(1)-H(1) bond lengths are 1.41 Å. Both Be(1)-H(4) bond lengths are 1.43 Å. In the second Be site, Be(2) is bonded to one H(3), one H(4), and two equivalent H(2) atoms to form corner-sharing BeH4 tetrahedra. The Be(2)-H(3) bond length is 1.43 Å. The Be(2)-H(4) bond length is 1.43 Å. Both Be(2)-H(2) bond lengths are 1.40 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(2) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Be(2) atoms. In the fourth H site, H(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Be(1), and one Be(2) atom.