Li2Ba5(TeO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Te(2)O6 octahedra, corners with five equivalent Te(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(6), and four equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(2), one O(6), one O(7), two equivalent O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra,  a faceface with one Te(2)O6 octahedra,  a faceface with one Te(3)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Te(1)O6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Te(1)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form TeO6 octahedra that share  a cornercorner with one Te(3)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Te site, Te(2) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), one Ba(1), three equivalent Ba(2), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(2), one Te(2), and one Te(3) atom. In the third O site, O(3) is bonded to one Li(1), four equivalent Ba(2), and one Te(1) atom to form distorted edge-sharing OBa4LiTe octahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(2), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(2), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Te(1) atom.
Li2Ba5(TeO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Te(2)O6 octahedra, corners with five equivalent Te(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Li(1)-O(3) bond length is 2.41 Å. The Li(1)-O(5) bond length is 2.29 Å. The Li(1)-O(6) bond length is 2.18 Å. The Li(1)-O(7) bond length is 2.09 Å. Both Li(1)-O(1) bond lengths are 2.19 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(6), and four equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.98 Å. All Ba(1)-O(6) bond lengths are 2.98 Å. All Ba(1)-O(7) bond lengths are 2.88 Å. In the second Ba site, Ba(2) is bonded to one O(2), one O(6), one O(7), two equivalent O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra,  a faceface with one Te(2)O6 octahedra,  a faceface with one Te(3)O6 octahedra, faces with three equivalent Li(1)O6 octahedra, and faces with three equivalent Te(1)O6 octahedra. The Ba(2)-O(2) bond length is 3.02 Å. The Ba(2)-O(6) bond length is 2.85 Å. The Ba(2)-O(7) bond length is 2.89 Å. There is one shorter (2.84 Å) and one longer (2.89 Å) Ba(2)-O(3) bond length. There is one shorter (2.97 Å) and one longer (3.01 Å) Ba(2)-O(4) bond length. There is one shorter (2.93 Å) and one longer (2.95 Å) Ba(2)-O(5) bond length. There are a spread of Ba(2)-O(1) bond distances ranging from 2.87-2.94 Å. There are three inequivalent Te sites. In the first Te site, Te(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Te(1)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Te(3)-O(2) bond lengths are 1.98 Å. All Te(3)-O(4) bond lengths are 1.91 Å. In the second Te site, Te(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form TeO6 octahedra that share  a cornercorner with one Te(3)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Te(1)-O(3) bond length is 1.91 Å. The Te(1)-O(4) bond length is 2.29 Å. The Te(1)-O(6) bond length is 1.90 Å. The Te(1)-O(7) bond length is 1.89 Å. Both Te(1)-O(1) bond lengths are 1.90 Å. In the third Te site, Te(2) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Both Te(2)-O(2) bond lengths are 2.11 Å. All Te(2)-O(5) bond lengths are 1.89 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), one Ba(1), three equivalent Ba(2), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(2), one Te(2), and one Te(3) atom. In the third O site, O(3) is bonded to one Li(1), four equivalent Ba(2), and one Te(1) atom to form distorted edge-sharing OBa4LiTe octahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(2), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(2), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and one Te(1) atom.