LiBa8Nb7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Ba(8)O12 cuboctahedra, corners with three equivalent Nb(5)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Nb(3)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Nb(5)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ba site, Ba(2) is bonded to three equivalent O(4), three equivalent O(5), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(8)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Nb(5)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(5), three equivalent O(7), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra,  a faceface with one Li(1)O6 octahedra,  a faceface with one Nb(2)O6 octahedra, faces with three equivalent Nb(5)O6 octahedra, and faces with three equivalent Nb(6)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(8) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(8)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Nb(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra, faces with three equivalent Nb(3)O6 octahedra, and faces with three equivalent Nb(7)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifth Ba site, Ba(5) is bonded to three equivalent O(4), three equivalent O(8), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(8)O12 cuboctahedra,  a faceface with one Nb(3)O6 octahedra,  a faceface with one Nb(4)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(7)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to three equivalent O(7), three equivalent O(8), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Nb(6)O6 octahedra,  a faceface with one Nb(7)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Nb(3)O6 octahedra. In the seventh Ba site, Ba(7) is bonded in a 12-coordinate geometry to three equivalent O(2), three equivalent O(6), and six equivalent O(5) atoms. In the eighth Ba site, Ba(8) is bonded to three equivalent O(3), three equivalent O(6), and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(8)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Nb(7)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are seven inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with three equivalent Nb(4)O6 octahedra, corners with three equivalent Nb(7)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and faces with three equivalent Ba(8)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form NbO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Nb(6)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Nb site, Nb(3) is bonded to three equivalent O(1) and three equivalent O(8) atoms to form NbO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Nb(7)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth Nb site, Nb(4) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(8)O12 cuboctahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Nb site, Nb(5) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Nb(6)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth Nb site, Nb(6) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Nb(5)O6 octahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the seventh Nb site, Nb(7) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  a faceface with one Ba(6)O12 cuboctahedra,  a faceface with one Ba(8)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with three equivalent Ba(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(4), two equivalent Ba(6), one Nb(2), and one Nb(3) atom to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(3), one Nb(5), and one Nb(6) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(4), one Ba(8), two equivalent Ba(5), one Nb(1), and one Nb(7) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(8), one Nb(1), and one Nb(4) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Li(1), one Ba(2), one Ba(3), two equivalent Ba(7), and one Nb(5) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Ba(7), one Ba(8), two equivalent Ba(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(3), one Ba(6), two equivalent Ba(1), one Nb(2), and one Nb(6) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(5), one Ba(6), two equivalent Ba(4), one Nb(3), and one Nb(7) atom.
LiBa8Nb7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Ba(8)O12 cuboctahedra, corners with three equivalent Nb(5)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li(1)-O(5) bond lengths are 2.02 Å. All Li(1)-O(6) bond lengths are 2.35 Å. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Nb(3)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Nb(5)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Nb(6)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(1)-O(1) bond lengths are 2.87 Å. All Ba(1)-O(2) bond lengths are 3.01 Å. All Ba(1)-O(7) bond lengths are 2.97 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(4), three equivalent O(5), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(8)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Nb(5)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. All Ba(2)-O(4) bond lengths are 3.04 Å. All Ba(2)-O(5) bond lengths are 2.97 Å. All Ba(2)-O(6) bond lengths are 2.97 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(5), three equivalent O(7), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra,  a faceface with one Li(1)O6 octahedra,  a faceface with one Nb(2)O6 octahedra, faces with three equivalent Nb(5)O6 octahedra, and faces with three equivalent Nb(6)O6 octahedra. All Ba(3)-O(5) bond lengths are 2.81 Å. All Ba(3)-O(7) bond lengths are 3.05 Å. All Ba(3)-O(2) bond lengths are 2.97 Å. In the fourth Ba site, Ba(4) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(8) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(8)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Nb(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra, faces with three equivalent Nb(3)O6 octahedra, and faces with three equivalent Nb(7)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(4)-O(1) bond lengths are 2.83 Å. All Ba(4)-O(3) bond lengths are 3.09 Å. All Ba(4)-O(8) bond lengths are 2.97 Å. In the fifth Ba site, Ba(5) is bonded to three equivalent O(4), three equivalent O(8), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(8)O12 cuboctahedra,  a faceface with one Nb(3)O6 octahedra,  a faceface with one Nb(4)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(7)O6 octahedra. All Ba(5)-O(4) bond lengths are 2.86 Å. All Ba(5)-O(8) bond lengths are 2.97 Å. All Ba(5)-O(3) bond lengths are 2.96 Å. In the sixth Ba site, Ba(6) is bonded to three equivalent O(7), three equivalent O(8), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Nb(6)O6 octahedra,  a faceface with one Nb(7)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Nb(3)O6 octahedra. All Ba(6)-O(7) bond lengths are 2.94 Å. All Ba(6)-O(8) bond lengths are 2.97 Å. All Ba(6)-O(1) bond lengths are 2.96 Å. In the seventh Ba site, Ba(7) is bonded in a 12-coordinate geometry to three equivalent O(2), three equivalent O(6), and six equivalent O(5) atoms. All Ba(7)-O(2) bond lengths are 3.30 Å. All Ba(7)-O(6) bond lengths are 2.82 Å. All Ba(7)-O(5) bond lengths are 3.00 Å. In the eighth Ba site, Ba(8) is bonded to three equivalent O(3), three equivalent O(6), and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(8)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Nb(7)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ba(8)-O(3) bond lengths are 3.12 Å. All Ba(8)-O(6) bond lengths are 2.75 Å. All Ba(8)-O(4) bond lengths are 2.97 Å. There are seven inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with three equivalent Nb(4)O6 octahedra, corners with three equivalent Nb(7)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and faces with three equivalent Ba(8)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-3°. All Nb(1)-O(3) bond lengths are 2.07 Å. All Nb(1)-O(4) bond lengths are 2.05 Å. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form NbO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Nb(6)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb(2)-O(1) bond lengths are 2.10 Å. All Nb(2)-O(7) bond lengths are 2.07 Å. In the third Nb site, Nb(3) is bonded to three equivalent O(1) and three equivalent O(8) atoms to form NbO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Nb(7)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb(3)-O(1) bond lengths are 2.11 Å. All Nb(3)-O(8) bond lengths are 2.07 Å. In the fourth Nb site, Nb(4) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(8)O12 cuboctahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb(4)-O(4) bond lengths are 2.18 Å. All Nb(4)-O(6) bond lengths are 1.92 Å. In the fifth Nb site, Nb(5) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Nb(6)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. All Nb(5)-O(2) bond lengths are 2.18 Å. All Nb(5)-O(5) bond lengths are 1.93 Å. In the sixth Nb site, Nb(6) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent Nb(5)O6 octahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. All Nb(6)-O(2) bond lengths are 2.01 Å. All Nb(6)-O(7) bond lengths are 2.09 Å. In the seventh Nb site, Nb(7) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  a faceface with one Ba(6)O12 cuboctahedra,  a faceface with one Ba(8)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with three equivalent Ba(5)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Nb(7)-O(3) bond lengths are 2.06 Å. All Nb(7)-O(8) bond lengths are 2.07 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(4), two equivalent Ba(6), one Nb(2), and one Nb(3) atom to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(7), two equivalent Ba(3), one Nb(5), and one Nb(6) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(4), one Ba(8), two equivalent Ba(5), one Nb(1), and one Nb(7) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(8), one Nb(1), and one Nb(4) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Li(1), one Ba(2), one Ba(3), two equivalent Ba(7), and one Nb(5) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Ba(7), one Ba(8), two equivalent Ba(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(3), one Ba(6), two equivalent Ba(1), one Nb(2), and one Nb(6) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(5), one Ba(6), two equivalent Ba(4), one Nb(3), and one Nb(7) atom.