LiSc(BH4)4 crystallizes in the orthorhombic Ccc2 space group. The structure consists of a LiSc(BH4)4 framework. Li(1) is bonded in a 4-coordinate geometry to two equivalent H(5) and two equivalent H(6) atoms. Sc(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(4), two equivalent H(7), and two equivalent H(8) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(1), one H(3), one H(5), and one H(7) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(2), one H(4), one H(6), and one H(8) atom. There are eight inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one B(1) atom. In the second H site, H(4) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the third H site, H(5) is bonded in a water-like geometry to one Li(1) and one B(1) atom. In the fourth H site, H(6) is bonded in a distorted linear geometry to one Li(1) and one B(2) atom. In the fifth H site, H(7) is bonded in a distorted L-shaped geometry to one Sc(1) and one B(1) atom. In the sixth H site, H(8) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the seventh H site, H(1) is bonded in a distorted L-shaped geometry to one Sc(1) and one B(1) atom. In the eighth H site, H(2) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom.
LiSc(BH4)4 crystallizes in the orthorhombic Ccc2 space group. The structure consists of a LiSc(BH4)4 framework. Li(1) is bonded in a 4-coordinate geometry to two equivalent H(5) and two equivalent H(6) atoms. Both Li(1)-H(5) bond lengths are 1.87 Å. Both Li(1)-H(6) bond lengths are 2.14 Å. Sc(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(4), two equivalent H(7), and two equivalent H(8) atoms. Both Sc(1)-H(1) bond lengths are 2.08 Å. Both Sc(1)-H(2) bond lengths are 2.17 Å. Both Sc(1)-H(4) bond lengths are 2.10 Å. Both Sc(1)-H(7) bond lengths are 2.11 Å. Both Sc(1)-H(8) bond lengths are 2.15 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(1), one H(3), one H(5), and one H(7) atom. The B(1)-H(1) bond length is 1.24 Å. The B(1)-H(3) bond length is 1.21 Å. The B(1)-H(5) bond length is 1.22 Å. The B(1)-H(7) bond length is 1.24 Å. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(2), one H(4), one H(6), and one H(8) atom. The B(2)-H(2) bond length is 1.24 Å. The B(2)-H(4) bond length is 1.25 Å. The B(2)-H(6) bond length is 1.20 Å. The B(2)-H(8) bond length is 1.24 Å. There are eight inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one B(1) atom. In the second H site, H(4) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the third H site, H(5) is bonded in a water-like geometry to one Li(1) and one B(1) atom. In the fourth H site, H(6) is bonded in a distorted linear geometry to one Li(1) and one B(2) atom. In the fifth H site, H(7) is bonded in a distorted L-shaped geometry to one Sc(1) and one B(1) atom. In the sixth H site, H(8) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the seventh H site, H(1) is bonded in a distorted L-shaped geometry to one Sc(1) and one B(1) atom. In the eighth H site, H(2) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom.