Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic P2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(2), two equivalent Br(4), and two equivalent Br(9) atoms to form LiBr6 octahedra that share corners with two equivalent Li(7)Br6 octahedra,  an edgeedge with one U(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with two equivalent U(4)Br6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(4) atoms to form LiBr6 octahedra that share corners with two equivalent Li(5)Br6 octahedra,  an edgeedge with one U(4)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, and edges with two equivalent U(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third Li site, Li(3) is bonded to two equivalent Br(10), two equivalent Br(3), and two equivalent Br(8) atoms to form LiBr6 octahedra that share corners with two equivalent Li(4)Br6 octahedra,  an edgeedge with one U(3)Br6 octahedra, edges with two equivalent Li(6)Br6 octahedra, and edges with two equivalent U(2)Br6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth Li site, Li(4) is bonded to two equivalent Br(3), two equivalent Br(5), and two equivalent Br(7) atoms to form LiBr6 octahedra that share corners with two equivalent Li(3)Br6 octahedra, corners with two equivalent U(1)Br6 octahedra, edges with two equivalent Li(5)Br6 octahedra, and edges with two equivalent U(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fifth Li site, Li(5) is bonded to two equivalent Br(1), two equivalent Br(5), and two equivalent Br(7) atoms to form LiBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, corners with two equivalent U(2)Br6 octahedra, edges with two equivalent Li(4)Br6 octahedra, and edges with two equivalent U(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the sixth Li site, Li(6) is bonded to two equivalent Br(10), two equivalent Br(6), and two equivalent Br(8) atoms to form LiBr6 octahedra that share corners with two equivalent U(2)Br6 octahedra,  an edgeedge with one Li(8)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, and edges with two equivalent U(3)Br6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the seventh Li site, Li(7) is bonded to two equivalent Br(11), two equivalent Br(12), and two equivalent Br(9) atoms to form LiBr6 octahedra that share corners with two equivalent Li(1)Br6 octahedra, corners with two equivalent U(3)Br6 octahedra, edges with two equivalent Li(8)Br6 octahedra, and edges with two equivalent U(4)Br6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the eighth Li site, Li(8) is bonded to two equivalent Br(11), two equivalent Br(12), and two equivalent Br(6) atoms to form LiBr6 octahedra that share corners with two equivalent U(4)Br6 octahedra,  an edgeedge with one Li(6)Br6 octahedra, edges with two equivalent Li(7)Br6 octahedra, and edges with two equivalent U(3)Br6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four inequivalent U sites. In the first U site, U(1) is bonded to two equivalent Br(1), two equivalent Br(4), and two equivalent Br(5) atoms to form UBr6 octahedra that share corners with two equivalent Li(4)Br6 octahedra,  an edgeedge with one Li(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with two equivalent Li(5)Br6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second U site, U(2) is bonded to two equivalent Br(3), two equivalent Br(7), and two equivalent Br(8) atoms to form UBr6 octahedra that share corners with two equivalent Li(5)Br6 octahedra, corners with two equivalent Li(6)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, and edges with two equivalent Li(4)Br6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third U site, U(3) is bonded to two equivalent Br(10), two equivalent Br(11), and two equivalent Br(6) atoms to form UBr6 octahedra that share corners with two equivalent Li(7)Br6 octahedra,  an edgeedge with one Li(3)Br6 octahedra, edges with two equivalent Li(6)Br6 octahedra, and edges with two equivalent Li(8)Br6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth U site, U(4) is bonded to two equivalent Br(12), two equivalent Br(2), and two equivalent Br(9) atoms to form UBr6 octahedra that share corners with two equivalent Li(8)Br6 octahedra,  an edgeedge with one Li(2)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, and edges with two equivalent Li(7)Br6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are twelve inequivalent Br sites. In the first Br site, Br(1) is bonded in a T-shaped geometry to one Li(2), one Li(5), and one U(1) atom. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one U(4) atom. In the third Br site, Br(3) is bonded in a T-shaped geometry to one Li(3), one Li(4), and one U(2) atom. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one U(1) atom. In the fifth Br site, Br(5) is bonded in a T-shaped geometry to one Li(4), one Li(5), and one U(1) atom. In the sixth Br site, Br(6) is bonded in a distorted T-shaped geometry to one Li(6), one Li(8), and one U(3) atom. In the seventh Br site, Br(7) is bonded in a T-shaped geometry to one Li(4), one Li(5), and one U(2) atom. In the eighth Br site, Br(8) is bonded in a T-shaped geometry to one Li(3), one Li(6), and one U(2) atom. In the ninth Br site, Br(9) is bonded in a T-shaped geometry to one Li(1), one Li(7), and one U(4) atom. In the tenth Br site, Br(10) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one U(3) atom. In the eleventh Br site, Br(11) is bonded in a T-shaped geometry to one Li(7), one Li(8), and one U(3) atom. In the twelfth Br site, Br(12) is bonded in a T-shaped geometry to one Li(7), one Li(8), and one U(4) atom.
Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic P2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(2), two equivalent Br(4), and two equivalent Br(9) atoms to form LiBr6 octahedra that share corners with two equivalent Li(7)Br6 octahedra,  an edgeedge with one U(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with two equivalent U(4)Br6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Li(1)-Br(2) bond lengths are 2.81 Å. Both Li(1)-Br(4) bond lengths are 2.77 Å. Both Li(1)-Br(9) bond lengths are 2.86 Å. In the second Li site, Li(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(4) atoms to form LiBr6 octahedra that share corners with two equivalent Li(5)Br6 octahedra,  an edgeedge with one U(4)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, and edges with two equivalent U(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Li(2)-Br(1) bond lengths are 2.84 Å. Both Li(2)-Br(2) bond lengths are 2.78 Å. Both Li(2)-Br(4) bond lengths are 2.84 Å. In the third Li site, Li(3) is bonded to two equivalent Br(10), two equivalent Br(3), and two equivalent Br(8) atoms to form LiBr6 octahedra that share corners with two equivalent Li(4)Br6 octahedra,  an edgeedge with one U(3)Br6 octahedra, edges with two equivalent Li(6)Br6 octahedra, and edges with two equivalent U(2)Br6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Li(3)-Br(10) bond lengths are 2.78 Å. Both Li(3)-Br(3) bond lengths are 2.84 Å. Both Li(3)-Br(8) bond lengths are 2.80 Å. In the fourth Li site, Li(4) is bonded to two equivalent Br(3), two equivalent Br(5), and two equivalent Br(7) atoms to form LiBr6 octahedra that share corners with two equivalent Li(3)Br6 octahedra, corners with two equivalent U(1)Br6 octahedra, edges with two equivalent Li(5)Br6 octahedra, and edges with two equivalent U(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Both Li(4)-Br(3) bond lengths are 2.79 Å. Both Li(4)-Br(5) bond lengths are 3.01 Å. Both Li(4)-Br(7) bond lengths are 2.68 Å. In the fifth Li site, Li(5) is bonded to two equivalent Br(1), two equivalent Br(5), and two equivalent Br(7) atoms to form LiBr6 octahedra that share corners with two equivalent Li(2)Br6 octahedra, corners with two equivalent U(2)Br6 octahedra, edges with two equivalent Li(4)Br6 octahedra, and edges with two equivalent U(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(5)-Br(1) bond lengths are 2.81 Å. Both Li(5)-Br(5) bond lengths are 2.69 Å. Both Li(5)-Br(7) bond lengths are 3.00 Å. In the sixth Li site, Li(6) is bonded to two equivalent Br(10), two equivalent Br(6), and two equivalent Br(8) atoms to form LiBr6 octahedra that share corners with two equivalent U(2)Br6 octahedra,  an edgeedge with one Li(8)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, and edges with two equivalent U(3)Br6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Li(6)-Br(10) bond lengths are 2.75 Å. Both Li(6)-Br(6) bond lengths are 2.75 Å. Both Li(6)-Br(8) bond lengths are 2.99 Å. In the seventh Li site, Li(7) is bonded to two equivalent Br(11), two equivalent Br(12), and two equivalent Br(9) atoms to form LiBr6 octahedra that share corners with two equivalent Li(1)Br6 octahedra, corners with two equivalent U(3)Br6 octahedra, edges with two equivalent Li(8)Br6 octahedra, and edges with two equivalent U(4)Br6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(7)-Br(11) bond lengths are 2.97 Å. Both Li(7)-Br(12) bond lengths are 2.68 Å. Both Li(7)-Br(9) bond lengths are 2.83 Å. In the eighth Li site, Li(8) is bonded to two equivalent Br(11), two equivalent Br(12), and two equivalent Br(6) atoms to form LiBr6 octahedra that share corners with two equivalent U(4)Br6 octahedra,  an edgeedge with one Li(6)Br6 octahedra, edges with two equivalent Li(7)Br6 octahedra, and edges with two equivalent U(3)Br6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Li(8)-Br(11) bond lengths are 2.73 Å. Both Li(8)-Br(12) bond lengths are 2.99 Å. Both Li(8)-Br(6) bond lengths are 2.74 Å. There are four inequivalent U sites. In the first U site, U(1) is bonded to two equivalent Br(1), two equivalent Br(4), and two equivalent Br(5) atoms to form UBr6 octahedra that share corners with two equivalent Li(4)Br6 octahedra,  an edgeedge with one Li(1)Br6 octahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with two equivalent Li(5)Br6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both U(1)-Br(1) bond lengths are 2.80 Å. Both U(1)-Br(4) bond lengths are 2.80 Å. Both U(1)-Br(5) bond lengths are 2.79 Å. In the second U site, U(2) is bonded to two equivalent Br(3), two equivalent Br(7), and two equivalent Br(8) atoms to form UBr6 octahedra that share corners with two equivalent Li(5)Br6 octahedra, corners with two equivalent Li(6)Br6 octahedra, edges with two equivalent Li(3)Br6 octahedra, and edges with two equivalent Li(4)Br6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both U(2)-Br(3) bond lengths are 2.79 Å. Both U(2)-Br(7) bond lengths are 2.81 Å. Both U(2)-Br(8) bond lengths are 2.79 Å. In the third U site, U(3) is bonded to two equivalent Br(10), two equivalent Br(11), and two equivalent Br(6) atoms to form UBr6 octahedra that share corners with two equivalent Li(7)Br6 octahedra,  an edgeedge with one Li(3)Br6 octahedra, edges with two equivalent Li(6)Br6 octahedra, and edges with two equivalent Li(8)Br6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both U(3)-Br(10) bond lengths are 2.82 Å. Both U(3)-Br(11) bond lengths are 2.80 Å. Both U(3)-Br(6) bond lengths are 2.82 Å. In the fourth U site, U(4) is bonded to two equivalent Br(12), two equivalent Br(2), and two equivalent Br(9) atoms to form UBr6 octahedra that share corners with two equivalent Li(8)Br6 octahedra,  an edgeedge with one Li(2)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, and edges with two equivalent Li(7)Br6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both U(4)-Br(12) bond lengths are 2.81 Å. Both U(4)-Br(2) bond lengths are 2.82 Å. Both U(4)-Br(9) bond lengths are 2.79 Å. There are twelve inequivalent Br sites. In the first Br site, Br(1) is bonded in a T-shaped geometry to one Li(2), one Li(5), and one U(1) atom. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one U(4) atom. In the third Br site, Br(3) is bonded in a T-shaped geometry to one Li(3), one Li(4), and one U(2) atom. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one U(1) atom. In the fifth Br site, Br(5) is bonded in a T-shaped geometry to one Li(4), one Li(5), and one U(1) atom. In the sixth Br site, Br(6) is bonded in a distorted T-shaped geometry to one Li(6), one Li(8), and one U(3) atom. In the seventh Br site, Br(7) is bonded in a T-shaped geometry to one Li(4), one Li(5), and one U(2) atom. In the eighth Br site, Br(8) is bonded in a T-shaped geometry to one Li(3), one Li(6), and one U(2) atom. In the ninth Br site, Br(9) is bonded in a T-shaped geometry to one Li(1), one Li(7), and one U(4) atom. In the tenth Br site, Br(10) is bonded in a distorted T-shaped geometry to one Li(3), one Li(6), and one U(3) atom. In the eleventh Br site, Br(11) is bonded in a T-shaped geometry to one Li(7), one Li(8), and one U(3) atom. In the twelfth Br site, Br(12) is bonded in a T-shaped geometry to one Li(7), one Li(8), and one U(4) atom.