Ba5Bi5O13 crystallizes in the monoclinic C2 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(5), one O(6), one O(8), one O(9), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), two equivalent O(11), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(11), one O(3), two equivalent O(12), three equivalent O(2), and three equivalent O(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(11), one O(3), one O(4), one O(6), one O(9), two equivalent O(1), and two equivalent O(10) atoms. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(4), one O(9), three equivalent O(13), three equivalent O(5), and three equivalent O(8) atoms. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form BiO5 square pyramids that share corners with three equivalent Bi(6)O6 octahedra and corners with two equivalent Bi(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-18°. In the second Bi site, Bi(2) is bonded to one O(1), one O(10), one O(11), one O(3), and one O(6) atom to form corner-sharing BiO5 square pyramids. In the third Bi site, Bi(3) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing BiO6 octahedra. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(10), one O(4), one O(6), and one O(9) atom to form corner-sharing BiO5 square pyramids. In the fifth Bi site, Bi(5) is bonded to one O(11), one O(12), one O(2), one O(3), and one O(7) atom to form BiO5 square pyramids that share corners with three equivalent Bi(3)O6 octahedra and corners with two equivalent Bi(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-26°. In the sixth Bi site, Bi(6) is bonded to two equivalent O(13), two equivalent O(5), and two equivalent O(8) atoms to form corner-sharing BiO6 octahedra. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Bi(2), and one Bi(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Bi(3), and one Bi(5) atom. In the third O site, O(3) is bonded to one Ba(3), one Ba(4), two equivalent Ba(2), one Bi(2), and one Bi(5) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 6-72°. In the fourth O site, O(4) is bonded to one Ba(4), one Ba(5), two equivalent Ba(1), one Bi(1), and one Bi(4) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 7-69°. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(5), one Bi(1), and one Bi(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Bi(2), and one Bi(4) atom. In the seventh O site, O(7) is bonded to one Ba(2), three equivalent Ba(3), one Bi(3), and one Bi(5) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-72°. In the eighth O site, O(8) is bonded to one Ba(1), three equivalent Ba(5), one Bi(1), and one Bi(6) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-69°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Bi(1), and one Bi(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Bi(2), and one Bi(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Bi(2), and one Bi(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ba(3), one Bi(3), and one Bi(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to three equivalent Ba(5), one Bi(1), and one Bi(6) atom.
Ba5Bi5O13 crystallizes in the monoclinic C2 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(5), one O(6), one O(8), one O(9), and two equivalent O(4) atoms. The Ba(1)-O(1) bond length is 2.99 Å. The Ba(1)-O(5) bond length is 2.74 Å. The Ba(1)-O(6) bond length is 2.86 Å. The Ba(1)-O(8) bond length is 2.95 Å. The Ba(1)-O(9) bond length is 2.76 Å. There is one shorter (2.96 Å) and one longer (3.26 Å) Ba(1)-O(4) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), two equivalent O(11), and two equivalent O(3) atoms. The Ba(2)-O(1) bond length is 3.16 Å. The Ba(2)-O(10) bond length is 2.81 Å. The Ba(2)-O(2) bond length is 2.75 Å. The Ba(2)-O(6) bond length is 3.36 Å. The Ba(2)-O(7) bond length is 2.98 Å. There is one shorter (2.91 Å) and one longer (3.47 Å) Ba(2)-O(11) bond length. There is one shorter (2.96 Å) and one longer (3.26 Å) Ba(2)-O(3) bond length. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(11), one O(3), two equivalent O(12), three equivalent O(2), and three equivalent O(7) atoms. The Ba(3)-O(11) bond length is 3.12 Å. The Ba(3)-O(3) bond length is 3.15 Å. There is one shorter (2.71 Å) and one longer (2.87 Å) Ba(3)-O(12) bond length. There are a spread of Ba(3)-O(2) bond distances ranging from 3.02-3.38 Å. There are a spread of Ba(3)-O(7) bond distances ranging from 3.08-3.30 Å. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(11), one O(3), one O(4), one O(6), one O(9), two equivalent O(1), and two equivalent O(10) atoms. The Ba(4)-O(11) bond length is 2.92 Å. The Ba(4)-O(3) bond length is 2.98 Å. The Ba(4)-O(4) bond length is 3.13 Å. The Ba(4)-O(6) bond length is 2.73 Å. The Ba(4)-O(9) bond length is 3.23 Å. There is one shorter (2.75 Å) and one longer (3.48 Å) Ba(4)-O(1) bond length. There is one shorter (3.20 Å) and one longer (3.23 Å) Ba(4)-O(10) bond length. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(4), one O(9), three equivalent O(13), three equivalent O(5), and three equivalent O(8) atoms. The Ba(5)-O(4) bond length is 3.14 Å. The Ba(5)-O(9) bond length is 3.00 Å. There are a spread of Ba(5)-O(13) bond distances ranging from 2.73-3.26 Å. There are a spread of Ba(5)-O(5) bond distances ranging from 3.12-3.46 Å. There are a spread of Ba(5)-O(8) bond distances ranging from 2.95-3.20 Å. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(13), one O(4), one O(5), one O(8), and one O(9) atom to form BiO5 square pyramids that share corners with three equivalent Bi(6)O6 octahedra and corners with two equivalent Bi(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-18°. The Bi(1)-O(13) bond length is 2.11 Å. The Bi(1)-O(4) bond length is 2.35 Å. The Bi(1)-O(5) bond length is 2.25 Å. The Bi(1)-O(8) bond length is 2.30 Å. The Bi(1)-O(9) bond length is 2.29 Å. In the second Bi site, Bi(2) is bonded to one O(1), one O(10), one O(11), one O(3), and one O(6) atom to form corner-sharing BiO5 square pyramids. The Bi(2)-O(1) bond length is 2.25 Å. The Bi(2)-O(10) bond length is 2.18 Å. The Bi(2)-O(11) bond length is 2.29 Å. The Bi(2)-O(3) bond length is 2.38 Å. The Bi(2)-O(6) bond length is 2.26 Å. In the third Bi site, Bi(3) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing BiO6 octahedra. Both Bi(3)-O(12) bond lengths are 2.33 Å. Both Bi(3)-O(2) bond lengths are 2.27 Å. Both Bi(3)-O(7) bond lengths are 2.23 Å. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(10), one O(4), one O(6), and one O(9) atom to form corner-sharing BiO5 square pyramids. The Bi(4)-O(1) bond length is 2.43 Å. The Bi(4)-O(10) bond length is 2.15 Å. The Bi(4)-O(4) bond length is 2.21 Å. The Bi(4)-O(6) bond length is 2.35 Å. The Bi(4)-O(9) bond length is 2.24 Å. In the fifth Bi site, Bi(5) is bonded to one O(11), one O(12), one O(2), one O(3), and one O(7) atom to form BiO5 square pyramids that share corners with three equivalent Bi(3)O6 octahedra and corners with two equivalent Bi(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-26°. The Bi(5)-O(11) bond length is 2.24 Å. The Bi(5)-O(12) bond length is 2.12 Å. The Bi(5)-O(2) bond length is 2.34 Å. The Bi(5)-O(3) bond length is 2.25 Å. The Bi(5)-O(7) bond length is 2.31 Å. In the sixth Bi site, Bi(6) is bonded to two equivalent O(13), two equivalent O(5), and two equivalent O(8) atoms to form corner-sharing BiO6 octahedra. Both Bi(6)-O(13) bond lengths are 2.34 Å. Both Bi(6)-O(5) bond lengths are 2.30 Å. Both Bi(6)-O(8) bond lengths are 2.26 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Bi(2), and one Bi(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Bi(3), and one Bi(5) atom. In the third O site, O(3) is bonded to one Ba(3), one Ba(4), two equivalent Ba(2), one Bi(2), and one Bi(5) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 6-72°. In the fourth O site, O(4) is bonded to one Ba(4), one Ba(5), two equivalent Ba(1), one Bi(1), and one Bi(4) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 7-69°. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(5), one Bi(1), and one Bi(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Bi(2), and one Bi(4) atom. In the seventh O site, O(7) is bonded to one Ba(2), three equivalent Ba(3), one Bi(3), and one Bi(5) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-72°. In the eighth O site, O(8) is bonded to one Ba(1), three equivalent Ba(5), one Bi(1), and one Bi(6) atom to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-69°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Bi(1), and one Bi(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Bi(2), and one Bi(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Bi(2), and one Bi(5) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ba(3), one Bi(3), and one Bi(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to three equivalent Ba(5), one Bi(1), and one Bi(6) atom.