LiBeH3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one H(7), one H(8), two equivalent H(6), and two equivalent H(9) atoms. In the second Li site, Li(2) is bonded to one H(3), one H(4), one H(5), one H(7), one H(8), and one H(9) atom to form distorted LiH6 octahedra that share  a cornercorner with one Be(2)H4 tetrahedra,  a cornercorner with one Be(3)H4 tetrahedra, corners with three equivalent Be(1)H4 tetrahedra, and  an edgeedge with one Be(3)H4 tetrahedra. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one H(2), one H(4), one H(5), one H(6), and one H(7) atom. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one H(1), one H(3), one H(5), and one H(9) atom to form BeH4 tetrahedra that share corners with three equivalent Li(2)H6 octahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-63°. In the second Be site, Be(2) is bonded to one H(1), one H(2), one H(4), and one H(6) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third Be site, Be(3) is bonded to one H(2), one H(3), one H(7), and one H(8) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  an edgeedge with one Li(2)H6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a 2-coordinate geometry to one Li(1), one Be(1), and one Be(2) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to one Li(3), one Be(2), and one Be(3) atom. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Be(1), and one Be(3) atom. In the fourth H site, H(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Be(2) atom. In the fifth H site, H(5) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one Be(1) atom. In the sixth H site, H(6) is bonded to one Li(3), two equivalent Li(1), and one Be(2) atom to form a mixture of corner and edge-sharing HLi3Be tetrahedra. In the seventh H site, H(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Be(3) atom. In the eighth H site, H(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Be(3) atom. In the ninth H site, H(9) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted corner and edge-sharing HLi3Be tetrahedra.
LiBeH3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one H(7), one H(8), two equivalent H(6), and two equivalent H(9) atoms. The Li(1)-H(1) bond length is 2.27 Å. The Li(1)-H(7) bond length is 2.16 Å. The Li(1)-H(8) bond length is 1.91 Å. There is one shorter (1.91 Å) and one longer (2.00 Å) Li(1)-H(6) bond length. There is one shorter (1.97 Å) and one longer (2.03 Å) Li(1)-H(9) bond length. In the second Li site, Li(2) is bonded to one H(3), one H(4), one H(5), one H(7), one H(8), and one H(9) atom to form distorted LiH6 octahedra that share  a cornercorner with one Be(2)H4 tetrahedra,  a cornercorner with one Be(3)H4 tetrahedra, corners with three equivalent Be(1)H4 tetrahedra, and  an edgeedge with one Be(3)H4 tetrahedra. The Li(2)-H(3) bond length is 1.98 Å. The Li(2)-H(4) bond length is 1.90 Å. The Li(2)-H(5) bond length is 1.89 Å. The Li(2)-H(7) bond length is 1.99 Å. The Li(2)-H(8) bond length is 2.13 Å. The Li(2)-H(9) bond length is 1.90 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one H(2), one H(4), one H(5), one H(6), and one H(7) atom. The Li(3)-H(2) bond length is 2.03 Å. The Li(3)-H(4) bond length is 1.86 Å. The Li(3)-H(5) bond length is 1.87 Å. The Li(3)-H(6) bond length is 1.91 Å. The Li(3)-H(7) bond length is 1.99 Å. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one H(1), one H(3), one H(5), and one H(9) atom to form BeH4 tetrahedra that share corners with three equivalent Li(2)H6 octahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-63°. The Be(1)-H(1) bond length is 1.42 Å. The Be(1)-H(3) bond length is 1.44 Å. The Be(1)-H(5) bond length is 1.40 Å. The Be(1)-H(9) bond length is 1.42 Å. In the second Be site, Be(2) is bonded to one H(1), one H(2), one H(4), and one H(6) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. The Be(2)-H(1) bond length is 1.42 Å. The Be(2)-H(2) bond length is 1.44 Å. The Be(2)-H(4) bond length is 1.39 Å. The Be(2)-H(6) bond length is 1.41 Å. In the third Be site, Be(3) is bonded to one H(2), one H(3), one H(7), and one H(8) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  an edgeedge with one Li(2)H6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Be(3)-H(2) bond length is 1.44 Å. The Be(3)-H(3) bond length is 1.45 Å. The Be(3)-H(7) bond length is 1.43 Å. The Be(3)-H(8) bond length is 1.41 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a 2-coordinate geometry to one Li(1), one Be(1), and one Be(2) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to one Li(3), one Be(2), and one Be(3) atom. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Be(1), and one Be(3) atom. In the fourth H site, H(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Be(2) atom. In the fifth H site, H(5) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one Be(1) atom. In the sixth H site, H(6) is bonded to one Li(3), two equivalent Li(1), and one Be(2) atom to form a mixture of corner and edge-sharing HLi3Be tetrahedra. In the seventh H site, H(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Be(3) atom. In the eighth H site, H(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Be(3) atom. In the ninth H site, H(9) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted corner and edge-sharing HLi3Be tetrahedra.