LiBa4(RhO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one Ba(2), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiBaO5 square pyramids that share corners with two equivalent Rh(3)O6 octahedra, corners with two equivalent O(2)Ba3Rh2 square pyramids,  an edgeedge with one Rh(2)O6 octahedra,  a faceface with one Rh(1)O6 octahedra, and  a faceface with one Rh(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(7), one O(8), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), one O(9), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), two equivalent O(12), two equivalent O(8), and two equivalent O(9) atoms. There are four inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted RhO6 octahedra that share corners with three equivalent Rh(3)O6 octahedra,  a faceface with one Rh(4)O6 octahedra, and  a faceface with one Li(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 29-31°. In the second Rh site, Rh(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form RhO6 octahedra that share corners with three equivalent Rh(4)O6 octahedra,  an edgeedge with one Li(1)BaO5 square pyramid, and  a faceface with one Rh(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the third Rh site, Rh(3) is bonded to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form distorted RhO6 octahedra that share corners with three equivalent Rh(1)O6 octahedra, corners with two equivalent Li(1)BaO5 square pyramids,  a faceface with one Rh(2)O6 octahedra, and  a faceface with one Li(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 29-31°. In the fourth Rh site, Rh(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom to form distorted OBa4Rh2 octahedra that share corners with two equivalent O(1)Ba4Rh2 octahedra, corners with two equivalent O(4)Ba4Rh2 octahedra,  a cornercorner with one O(2)Ba3Rh2 square pyramid, and faces with two equivalent O(4)Ba4Rh2 octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the second O site, O(2) is bonded to one Ba(3), two equivalent Ba(2), one Rh(2), and one Rh(3) atom to form distorted OBa3Rh2 square pyramids that share  a cornercorner with one O(1)Ba4Rh2 octahedra,  a cornercorner with one O(4)Ba4Rh2 octahedra, corners with two equivalent Li(1)BaO5 square pyramids, and corners with two equivalent O(2)Ba3Rh2 square pyramids. The corner-sharing octahedral tilt angles range from 60-61°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Rh(2), and one Rh(3) atom. In the fourth O site, O(4) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom to form distorted OBa4Rh2 octahedra that share corners with two equivalent O(1)Ba4Rh2 octahedra, corners with two equivalent O(4)Ba4Rh2 octahedra,  a cornercorner with one O(2)Ba3Rh2 square pyramid, and faces with two equivalent O(1)Ba4Rh2 octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Rh(2), and one Rh(3) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(4), one Rh(1), and one Rh(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(4), one Rh(1), and one Rh(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(4), one Rh(1), and one Rh(3) atom.
LiBa4(RhO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one Ba(2), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiBaO5 square pyramids that share corners with two equivalent Rh(3)O6 octahedra, corners with two equivalent O(2)Ba3Rh2 square pyramids,  an edgeedge with one Rh(2)O6 octahedra,  a faceface with one Rh(1)O6 octahedra, and  a faceface with one Rh(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. The Li(1)-Ba(2) bond length is 2.61 Å. The Li(1)-O(12) bond length is 2.18 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(6) bond length is 2.02 Å. The Li(1)-O(8) bond length is 1.87 Å. The Li(1)-O(9) bond length is 2.17 Å. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(7), one O(8), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. The Ba(1)-O(10) bond length is 3.29 Å. The Ba(1)-O(11) bond length is 2.73 Å. The Ba(1)-O(7) bond length is 2.72 Å. The Ba(1)-O(8) bond length is 2.54 Å. There is one shorter (2.92 Å) and one longer (2.99 Å) Ba(1)-O(1) bond length. There is one shorter (2.94 Å) and one longer (2.98 Å) Ba(1)-O(4) bond length. Both Ba(1)-O(5) bond lengths are 2.93 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), one O(9), and two equivalent O(2) atoms. The Ba(2)-O(10) bond length is 2.58 Å. The Ba(2)-O(11) bond length is 2.82 Å. The Ba(2)-O(12) bond length is 2.86 Å. The Ba(2)-O(3) bond length is 2.64 Å. The Ba(2)-O(6) bond length is 2.64 Å. The Ba(2)-O(7) bond length is 2.83 Å. The Ba(2)-O(9) bond length is 2.86 Å. Both Ba(2)-O(2) bond lengths are 2.91 Å. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms. The Ba(3)-O(1) bond length is 2.84 Å. The Ba(3)-O(2) bond length is 2.76 Å. The Ba(3)-O(4) bond length is 2.85 Å. The Ba(3)-O(5) bond length is 3.32 Å. There is one shorter (2.91 Å) and one longer (2.94 Å) Ba(3)-O(10) bond length. There is one shorter (2.71 Å) and one longer (3.20 Å) Ba(3)-O(11) bond length. There is one shorter (2.72 Å) and one longer (3.19 Å) Ba(3)-O(7) bond length. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), two equivalent O(12), two equivalent O(8), and two equivalent O(9) atoms. The Ba(4)-O(1) bond length is 3.09 Å. The Ba(4)-O(3) bond length is 2.97 Å. The Ba(4)-O(4) bond length is 3.08 Å. The Ba(4)-O(5) bond length is 2.75 Å. The Ba(4)-O(6) bond length is 2.97 Å. There is one shorter (2.72 Å) and one longer (3.32 Å) Ba(4)-O(12) bond length. There is one shorter (2.91 Å) and one longer (2.94 Å) Ba(4)-O(8) bond length. There is one shorter (2.72 Å) and one longer (3.33 Å) Ba(4)-O(9) bond length. There are four inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted RhO6 octahedra that share corners with three equivalent Rh(3)O6 octahedra,  a faceface with one Rh(4)O6 octahedra, and  a faceface with one Li(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 29-31°. The Rh(1)-O(1) bond length is 2.06 Å. The Rh(1)-O(12) bond length is 2.08 Å. The Rh(1)-O(4) bond length is 2.06 Å. The Rh(1)-O(5) bond length is 2.03 Å. The Rh(1)-O(8) bond length is 2.16 Å. The Rh(1)-O(9) bond length is 2.08 Å. In the second Rh site, Rh(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form RhO6 octahedra that share corners with three equivalent Rh(4)O6 octahedra,  an edgeedge with one Li(1)BaO5 square pyramid, and  a faceface with one Rh(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. The Rh(2)-O(10) bond length is 2.13 Å. The Rh(2)-O(11) bond length is 2.04 Å. The Rh(2)-O(2) bond length is 1.99 Å. The Rh(2)-O(3) bond length is 2.08 Å. The Rh(2)-O(6) bond length is 2.08 Å. The Rh(2)-O(7) bond length is 2.04 Å. In the third Rh site, Rh(3) is bonded to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form distorted RhO6 octahedra that share corners with three equivalent Rh(1)O6 octahedra, corners with two equivalent Li(1)BaO5 square pyramids,  a faceface with one Rh(2)O6 octahedra, and  a faceface with one Li(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 29-31°. The Rh(3)-O(12) bond length is 2.09 Å. The Rh(3)-O(2) bond length is 2.04 Å. The Rh(3)-O(3) bond length is 2.07 Å. The Rh(3)-O(6) bond length is 2.07 Å. The Rh(3)-O(8) bond length is 2.09 Å. The Rh(3)-O(9) bond length is 2.10 Å. In the fourth Rh site, Rh(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. The Rh(4)-O(1) bond length is 2.02 Å. The Rh(4)-O(10) bond length is 2.07 Å. The Rh(4)-O(11) bond length is 2.09 Å. The Rh(4)-O(4) bond length is 2.02 Å. The Rh(4)-O(5) bond length is 2.07 Å. The Rh(4)-O(7) bond length is 2.09 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom to form distorted OBa4Rh2 octahedra that share corners with two equivalent O(1)Ba4Rh2 octahedra, corners with two equivalent O(4)Ba4Rh2 octahedra,  a cornercorner with one O(2)Ba3Rh2 square pyramid, and faces with two equivalent O(4)Ba4Rh2 octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the second O site, O(2) is bonded to one Ba(3), two equivalent Ba(2), one Rh(2), and one Rh(3) atom to form distorted OBa3Rh2 square pyramids that share  a cornercorner with one O(1)Ba4Rh2 octahedra,  a cornercorner with one O(4)Ba4Rh2 octahedra, corners with two equivalent Li(1)BaO5 square pyramids, and corners with two equivalent O(2)Ba3Rh2 square pyramids. The corner-sharing octahedral tilt angles range from 60-61°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Rh(2), and one Rh(3) atom. In the fourth O site, O(4) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom to form distorted OBa4Rh2 octahedra that share corners with two equivalent O(1)Ba4Rh2 octahedra, corners with two equivalent O(4)Ba4Rh2 octahedra,  a cornercorner with one O(2)Ba3Rh2 square pyramid, and faces with two equivalent O(1)Ba4Rh2 octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Rh(2), and one Rh(3) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(4), one Rh(1), and one Rh(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(4), one Rh(1), and one Rh(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(4), one Rh(1), and one Rh(3) atom.