Li3BH6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one H(12), one H(2), and one H(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one B(1), one H(1), one H(12), and one H(7) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one H(11), one H(12), and one H(6) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one H(12), one H(4), and one H(5) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one H(1), one H(10), one H(2), and one H(5) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one H(1), one H(12), one H(4), and one H(9) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Li(2), one H(2), and one H(4) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(10), one H(3), one H(5), and one H(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one Li(6) atom. In the second H site, H(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(5), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one B(2) atom. In the fourth H site, H(4) is bonded in a distorted T-shaped geometry to one Li(4), one Li(6), and one B(1) atom. In the fifth H site, H(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Li(5), and one B(2) atom. In the sixth H site, H(6) is bonded in an L-shaped geometry to one Li(3) and one H(8) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one Li(2) and one H(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one H(6) atom. In the ninth H site, H(9) is bonded in a distorted bent 150 degrees geometry to one Li(6) and one B(2) atom. In the tenth H site, H(10) is bonded in a 2-coordinate geometry to one Li(5) and one B(2) atom. In the eleventh H site, H(11) is bonded in a distorted L-shaped geometry to one Li(3) and one H(7) atom. In the twelfth H site, H(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(6) atom.
Li3BH6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one H(12), one H(2), and one H(5) atom. The Li(1)-H(12) bond length is 1.85 Å. The Li(1)-H(2) bond length is 1.88 Å. The Li(1)-H(5) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one B(1), one H(1), one H(12), and one H(7) atom. The Li(2)-B(1) bond length is 2.27 Å. The Li(2)-H(1) bond length is 1.81 Å. The Li(2)-H(12) bond length is 1.97 Å. The Li(2)-H(7) bond length is 2.20 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one H(11), one H(12), and one H(6) atom. The Li(3)-H(11) bond length is 2.19 Å. The Li(3)-H(12) bond length is 1.89 Å. The Li(3)-H(6) bond length is 2.11 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one H(12), one H(4), and one H(5) atom. The Li(4)-H(12) bond length is 1.94 Å. The Li(4)-H(4) bond length is 1.91 Å. The Li(4)-H(5) bond length is 2.20 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one H(1), one H(10), one H(2), and one H(5) atom. The Li(5)-H(1) bond length is 1.83 Å. The Li(5)-H(10) bond length is 2.05 Å. The Li(5)-H(2) bond length is 1.84 Å. The Li(5)-H(5) bond length is 2.20 Å. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one H(1), one H(12), one H(4), and one H(9) atom. The Li(6)-H(1) bond length is 1.86 Å. The Li(6)-H(12) bond length is 2.28 Å. The Li(6)-H(4) bond length is 1.91 Å. The Li(6)-H(9) bond length is 2.21 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Li(2), one H(2), and one H(4) atom. The B(1)-H(2) bond length is 1.25 Å. The B(1)-H(4) bond length is 1.28 Å. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(10), one H(3), one H(5), and one H(9) atom. The B(2)-H(10) bond length is 1.23 Å. The B(2)-H(3) bond length is 1.23 Å. The B(2)-H(5) bond length is 1.23 Å. The B(2)-H(9) bond length is 1.23 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one Li(6) atom. In the second H site, H(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(5), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one B(2) atom. In the fourth H site, H(4) is bonded in a distorted T-shaped geometry to one Li(4), one Li(6), and one B(1) atom. In the fifth H site, H(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Li(5), and one B(2) atom. In the sixth H site, H(6) is bonded in an L-shaped geometry to one Li(3) and one H(8) atom. The H(6)-H(8) bond length is 0.77 Å. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one Li(2) and one H(11) atom. The H(7)-H(11) bond length is 0.76 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one H(6) atom. In the ninth H site, H(9) is bonded in a distorted bent 150 degrees geometry to one Li(6) and one B(2) atom. In the tenth H site, H(10) is bonded in a 2-coordinate geometry to one Li(5) and one B(2) atom. In the eleventh H site, H(11) is bonded in a distorted L-shaped geometry to one Li(3) and one H(7) atom. In the twelfth H site, H(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(6) atom.