Li2BeH4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one H(2), one H(21), one H(24), and one H(8) atom to form distorted LiH4 trigonal pyramids that share  a cornercorner with one Li(7)H4 tetrahedra and  a cornercorner with one Be(1)H4 tetrahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one H(1), one H(11), one H(22), one H(24), and one H(8) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(11), one H(15), and one H(5) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one H(12), one H(23), and one H(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one H(1), one H(13), one H(14), one H(20), and one H(24) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one H(1), one H(10), one H(14), one H(19), one H(3), and one H(9) atom. In the seventh Li site, Li(7) is bonded to one H(1), one H(2), one H(22), and one H(7) atom to form distorted LiH4 tetrahedra that share corners with two equivalent Be(1)H4 tetrahedra and  a cornercorner with one Li(1)H4 trigonal pyramid. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one H(2), one H(24), one H(4), and one H(8) atom. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one H(14), one H(17), and one H(9) atom. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(17), and one H(18) atom. In the eleventh Li site, Li(11) is bonded in a 5-coordinate geometry to one Be(5), one H(12), one H(16), one H(23), and one H(5) atom. In the twelfth Li site, Li(12) is bonded in a 1-coordinate geometry to one H(17) and one H(6) atom. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded to one H(12), one H(21), one H(22), and one H(7) atom to form BeH4 tetrahedra that share corners with two equivalent Li(7)H4 tetrahedra and  a cornercorner with one Li(1)H4 trigonal pyramid. In the second Be site, Be(2) is bonded in a trigonal non-coplanar geometry to one H(11), one H(21), and one H(8) atom. In the third Be site, Be(3) is bonded in an L-shaped geometry to one H(14) and one H(9) atom. In the fourth Be site, Be(4) is bonded in a distorted trigonal non-coplanar geometry to one H(10), one H(13), and one H(18) atom. In the fifth Be site, Be(5) is bonded in a single-bond geometry to one Li(11) and one H(18) atom. In the sixth Be site, Be(6) is bonded in a distorted L-shaped geometry to one H(17) and one H(23) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(6), and one Li(7) atom. In the second H site, H(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(7), and one Li(8) atom. In the third H site, H(3) is bonded in an L-shaped geometry to one Li(6) and one H(19) atom. In the fourth H site, H(4) is bonded in a distorted L-shaped geometry to one Li(8) and one H(20) atom. In the fifth H site, H(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(3), and one H(15) atom. In the sixth H site, H(6) is bonded in a 3-coordinate geometry to one Li(12), one Li(4), and one H(16) atom. In the seventh H site, H(7) is bonded in a distorted bent 120 degrees geometry to one Li(7) and one Be(1) atom. In the eighth H site, H(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(8), and one Be(2) atom. In the ninth H site, H(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Li(9), and one Be(3) atom. In the tenth H site, H(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(10), one Li(6), and one Be(4) atom. In the eleventh H site, H(11) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Be(2) atom. In the twelfth H site, H(12) is bonded in a T-shaped geometry to one Li(11), one Li(4), and one Be(1) atom. In the thirteenth H site, H(13) is bonded in a distorted T-shaped geometry to one Li(10), one Li(5), and one Be(4) atom. In the fourteenth H site, H(14) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Li(9), and one Be(3) atom. In the fifteenth H site, H(15) is bonded in a distorted L-shaped geometry to one Li(3) and one H(5) atom. In the sixteenth H site, H(16) is bonded in a distorted single-bond geometry to one Li(11) and one H(6) atom. In the seventeenth H site, H(17) is bonded in a distorted tetrahedral geometry to one Li(10), one Li(12), one Li(9), and one Be(6) atom. In the eighteenth H site, H(18) is bonded in a 3-coordinate geometry to one Li(10), one Be(4), and one Be(5) atom. In the nineteenth H site, H(19) is bonded in a 1-coordinate geometry to one Li(6) and one H(3) atom. In the twentieth H site, H(20) is bonded in a 2-coordinate geometry to one Li(5) and one H(4) atom. In the twenty-first H site, H(21) is bonded in a 3-coordinate geometry to one Li(1), one Be(1), and one Be(2) atom. In the twenty-second H site, H(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(7), and one Be(1) atom. In the twenty-third H site, H(23) is bonded in a distorted T-shaped geometry to one Li(11), one Li(4), and one Be(6) atom. In the twenty-fourth H site, H(24) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(5), and one Li(8) atom.
Li2BeH4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one H(2), one H(21), one H(24), and one H(8) atom to form distorted LiH4 trigonal pyramids that share  a cornercorner with one Li(7)H4 tetrahedra and  a cornercorner with one Be(1)H4 tetrahedra. The Li(1)-H(2) bond length is 1.83 Å. The Li(1)-H(21) bond length is 1.97 Å. The Li(1)-H(24) bond length is 1.85 Å. The Li(1)-H(8) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one H(1), one H(11), one H(22), one H(24), and one H(8) atom. The Li(2)-H(1) bond length is 1.93 Å. The Li(2)-H(11) bond length is 2.03 Å. The Li(2)-H(22) bond length is 2.02 Å. The Li(2)-H(24) bond length is 1.84 Å. The Li(2)-H(8) bond length is 2.19 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(11), one H(15), and one H(5) atom. The Li(3)-H(11) bond length is 1.99 Å. The Li(3)-H(15) bond length is 1.91 Å. The Li(3)-H(5) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one H(12), one H(23), and one H(6) atom. The Li(4)-H(12) bond length is 1.82 Å. The Li(4)-H(23) bond length is 1.85 Å. The Li(4)-H(6) bond length is 1.98 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one H(1), one H(13), one H(14), one H(20), and one H(24) atom. The Li(5)-H(1) bond length is 2.12 Å. The Li(5)-H(13) bond length is 1.83 Å. The Li(5)-H(14) bond length is 1.95 Å. The Li(5)-H(20) bond length is 2.12 Å. The Li(5)-H(24) bond length is 1.86 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one H(1), one H(10), one H(14), one H(19), one H(3), and one H(9) atom. The Li(6)-H(1) bond length is 1.91 Å. The Li(6)-H(10) bond length is 2.17 Å. The Li(6)-H(14) bond length is 2.03 Å. The Li(6)-H(19) bond length is 1.98 Å. The Li(6)-H(3) bond length is 1.94 Å. The Li(6)-H(9) bond length is 2.02 Å. In the seventh Li site, Li(7) is bonded to one H(1), one H(2), one H(22), and one H(7) atom to form distorted LiH4 tetrahedra that share corners with two equivalent Be(1)H4 tetrahedra and  a cornercorner with one Li(1)H4 trigonal pyramid. The Li(7)-H(1) bond length is 1.86 Å. The Li(7)-H(2) bond length is 1.80 Å. The Li(7)-H(22) bond length is 1.91 Å. The Li(7)-H(7) bond length is 1.90 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one H(2), one H(24), one H(4), and one H(8) atom. The Li(8)-H(2) bond length is 1.87 Å. The Li(8)-H(24) bond length is 1.80 Å. The Li(8)-H(4) bond length is 2.12 Å. The Li(8)-H(8) bond length is 1.85 Å. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one H(14), one H(17), and one H(9) atom. The Li(9)-H(14) bond length is 1.87 Å. The Li(9)-H(17) bond length is 1.75 Å. The Li(9)-H(9) bond length is 1.80 Å. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(17), and one H(18) atom. The Li(10)-H(10) bond length is 1.83 Å. The Li(10)-H(13) bond length is 1.97 Å. The Li(10)-H(17) bond length is 1.96 Å. The Li(10)-H(18) bond length is 2.08 Å. In the eleventh Li site, Li(11) is bonded in a 5-coordinate geometry to one Be(5), one H(12), one H(16), one H(23), and one H(5) atom. The Li(11)-Be(5) bond length is 2.56 Å. The Li(11)-H(12) bond length is 1.82 Å. The Li(11)-H(16) bond length is 2.22 Å. The Li(11)-H(23) bond length is 2.00 Å. The Li(11)-H(5) bond length is 2.05 Å. In the twelfth Li site, Li(12) is bonded in a 1-coordinate geometry to one H(17) and one H(6) atom. The Li(12)-H(17) bond length is 1.77 Å. The Li(12)-H(6) bond length is 2.00 Å. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded to one H(12), one H(21), one H(22), and one H(7) atom to form BeH4 tetrahedra that share corners with two equivalent Li(7)H4 tetrahedra and  a cornercorner with one Li(1)H4 trigonal pyramid. The Be(1)-H(12) bond length is 1.41 Å. The Be(1)-H(21) bond length is 1.54 Å. The Be(1)-H(22) bond length is 1.43 Å. The Be(1)-H(7) bond length is 1.43 Å. In the second Be site, Be(2) is bonded in a trigonal non-coplanar geometry to one H(11), one H(21), and one H(8) atom. The Be(2)-H(11) bond length is 1.43 Å. The Be(2)-H(21) bond length is 1.49 Å. The Be(2)-H(8) bond length is 1.45 Å. In the third Be site, Be(3) is bonded in an L-shaped geometry to one H(14) and one H(9) atom. The Be(3)-H(14) bond length is 1.50 Å. The Be(3)-H(9) bond length is 1.44 Å. In the fourth Be site, Be(4) is bonded in a distorted trigonal non-coplanar geometry to one H(10), one H(13), and one H(18) atom. The Be(4)-H(10) bond length is 1.42 Å. The Be(4)-H(13) bond length is 1.42 Å. The Be(4)-H(18) bond length is 1.50 Å. In the fifth Be site, Be(5) is bonded in a single-bond geometry to one Li(11) and one H(18) atom. The Be(5)-H(18) bond length is 1.47 Å. In the sixth Be site, Be(6) is bonded in a distorted L-shaped geometry to one H(17) and one H(23) atom. The Be(6)-H(17) bond length is 1.43 Å. The Be(6)-H(23) bond length is 1.44 Å. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Li(6), and one Li(7) atom. In the second H site, H(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(7), and one Li(8) atom. In the third H site, H(3) is bonded in an L-shaped geometry to one Li(6) and one H(19) atom. The H(3)-H(19) bond length is 0.76 Å. In the fourth H site, H(4) is bonded in a distorted L-shaped geometry to one Li(8) and one H(20) atom. The H(4)-H(20) bond length is 0.78 Å. In the fifth H site, H(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(3), and one H(15) atom. The H(5)-H(15) bond length is 0.79 Å. In the sixth H site, H(6) is bonded in a 3-coordinate geometry to one Li(12), one Li(4), and one H(16) atom. The H(6)-H(16) bond length is 0.80 Å. In the seventh H site, H(7) is bonded in a distorted bent 120 degrees geometry to one Li(7) and one Be(1) atom. In the eighth H site, H(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(8), and one Be(2) atom. In the ninth H site, H(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Li(9), and one Be(3) atom. In the tenth H site, H(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(10), one Li(6), and one Be(4) atom. In the eleventh H site, H(11) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Be(2) atom. In the twelfth H site, H(12) is bonded in a T-shaped geometry to one Li(11), one Li(4), and one Be(1) atom. In the thirteenth H site, H(13) is bonded in a distorted T-shaped geometry to one Li(10), one Li(5), and one Be(4) atom. In the fourteenth H site, H(14) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Li(9), and one Be(3) atom. In the fifteenth H site, H(15) is bonded in a distorted L-shaped geometry to one Li(3) and one H(5) atom. In the sixteenth H site, H(16) is bonded in a distorted single-bond geometry to one Li(11) and one H(6) atom. In the seventeenth H site, H(17) is bonded in a distorted tetrahedral geometry to one Li(10), one Li(12), one Li(9), and one Be(6) atom. In the eighteenth H site, H(18) is bonded in a 3-coordinate geometry to one Li(10), one Be(4), and one Be(5) atom. In the nineteenth H site, H(19) is bonded in a 1-coordinate geometry to one Li(6) and one H(3) atom. In the twentieth H site, H(20) is bonded in a 2-coordinate geometry to one Li(5) and one H(4) atom. In the twenty-first H site, H(21) is bonded in a 3-coordinate geometry to one Li(1), one Be(1), and one Be(2) atom. In the twenty-second H site, H(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(7), and one Be(1) atom. In the twenty-third H site, H(23) is bonded in a distorted T-shaped geometry to one Li(11), one Li(4), and one Be(6) atom. In the twenty-fourth H site, H(24) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(5), and one Li(8) atom.