Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(11), two equivalent O(12), two equivalent O(6), and four equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(7), two equivalent O(8), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(8), two equivalent O(9), and four equivalent O(11) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to one O(4), one O(6), two equivalent O(3), two equivalent O(7), two equivalent O(9), and four equivalent O(12) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(10), and two equivalent O(7) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(7) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. In the second Lu site, Lu(2) is bonded to one O(2), one O(5), two equivalent O(11), and two equivalent O(8) atoms to form LuO6 octahedra that share corners with three equivalent Bi(2)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Lu site, Lu(3) is bonded to one O(3), one O(6), two equivalent O(12), and two equivalent O(9) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3), one O(4), two equivalent O(12), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the second Bi site, Bi(2) is bonded to one O(1), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. In the third Bi site, Bi(3) is bonded to one O(2), one O(6), two equivalent O(11), and two equivalent O(9) atoms to form BiO6 octahedra that share corners with three equivalent Lu(2)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Sr(2), one Lu(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Lu(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(4), one Sr(1), one Lu(3), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), one Lu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), two equivalent Sr(2), one Lu(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Sr(1), one Lu(1), and one Bi(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Sr(2), one Lu(2), and one Bi(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Sr(1), one Lu(1), and one Bi(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(3), one Sr(2), one Lu(2), and one Bi(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(4), one Lu(3), and one Bi(1) atom.
Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(11), two equivalent O(12), two equivalent O(6), and four equivalent O(9) atoms. The Ba(1)-O(2) bond length is 2.69 Å. Both Ba(1)-O(11) bond lengths are 3.31 Å. Both Ba(1)-O(12) bond lengths are 2.81 Å. Both Ba(1)-O(6) bond lengths are 3.05 Å. There are two shorter (2.82 Å) and two longer (3.23 Å) Ba(1)-O(9) bond lengths. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(7), two equivalent O(8), and four equivalent O(10) atoms. The Ba(2)-O(4) bond length is 3.37 Å. The Ba(2)-O(5) bond length is 2.69 Å. Both Ba(2)-O(1) bond lengths are 3.07 Å. Both Ba(2)-O(7) bond lengths are 2.83 Å. Both Ba(2)-O(8) bond lengths are 3.21 Å. There are two shorter (2.82 Å) and two longer (3.25 Å) Ba(2)-O(10) bond lengths. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(8), two equivalent O(9), and four equivalent O(11) atoms. The Ba(3)-O(5) bond length is 3.36 Å. The Ba(3)-O(6) bond length is 2.72 Å. Both Ba(3)-O(2) bond lengths are 3.05 Å. Both Ba(3)-O(8) bond lengths are 2.83 Å. Both Ba(3)-O(9) bond lengths are 3.22 Å. There are two shorter (2.83 Å) and two longer (3.24 Å) Ba(3)-O(11) bond lengths. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to one O(4), one O(6), two equivalent O(3), two equivalent O(7), two equivalent O(9), and four equivalent O(12) atoms. The Ba(4)-O(4) bond length is 2.68 Å. The Ba(4)-O(6) bond length is 3.39 Å. Both Ba(4)-O(3) bond lengths are 3.06 Å. Both Ba(4)-O(7) bond lengths are 3.22 Å. Both Ba(4)-O(9) bond lengths are 2.85 Å. There are two shorter (2.82 Å) and two longer (3.24 Å) Ba(4)-O(12) bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(10), and two equivalent O(7) atoms. The Sr(1)-O(3) bond length is 2.62 Å. Both Sr(1)-O(10) bond lengths are 2.71 Å. Both Sr(1)-O(7) bond lengths are 2.72 Å. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. The Sr(2)-O(1) bond length is 2.61 Å. Both Sr(2)-O(11) bond lengths are 2.71 Å. Both Sr(2)-O(5) bond lengths are 3.06 Å. Both Sr(2)-O(8) bond lengths are 2.71 Å. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(7) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. The Lu(1)-O(1) bond length is 2.21 Å. The Lu(1)-O(4) bond length is 2.18 Å. Both Lu(1)-O(10) bond lengths are 2.19 Å. Both Lu(1)-O(7) bond lengths are 2.19 Å. In the second Lu site, Lu(2) is bonded to one O(2), one O(5), two equivalent O(11), and two equivalent O(8) atoms to form LuO6 octahedra that share corners with three equivalent Bi(2)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. The Lu(2)-O(2) bond length is 2.20 Å. The Lu(2)-O(5) bond length is 2.18 Å. Both Lu(2)-O(11) bond lengths are 2.20 Å. Both Lu(2)-O(8) bond lengths are 2.19 Å. In the third Lu site, Lu(3) is bonded to one O(3), one O(6), two equivalent O(12), and two equivalent O(9) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. The Lu(3)-O(3) bond length is 2.21 Å. The Lu(3)-O(6) bond length is 2.20 Å. Both Lu(3)-O(12) bond lengths are 2.18 Å. Both Lu(3)-O(9) bond lengths are 2.20 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3), one O(4), two equivalent O(12), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. The Bi(1)-O(3) bond length is 2.15 Å. The Bi(1)-O(4) bond length is 2.13 Å. Both Bi(1)-O(12) bond lengths are 2.14 Å. Both Bi(1)-O(7) bond lengths are 2.13 Å. In the second Bi site, Bi(2) is bonded to one O(1), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. The Bi(2)-O(1) bond length is 2.15 Å. The Bi(2)-O(5) bond length is 2.14 Å. Both Bi(2)-O(10) bond lengths are 2.14 Å. Both Bi(2)-O(8) bond lengths are 2.13 Å. In the third Bi site, Bi(3) is bonded to one O(2), one O(6), two equivalent O(11), and two equivalent O(9) atoms to form BiO6 octahedra that share corners with three equivalent Lu(2)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. The Bi(3)-O(2) bond length is 2.13 Å. The Bi(3)-O(6) bond length is 2.14 Å. Both Bi(3)-O(11) bond lengths are 2.14 Å. Both Bi(3)-O(9) bond lengths are 2.14 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Sr(2), one Lu(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Lu(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(4), one Sr(1), one Lu(3), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), one Lu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), two equivalent Sr(2), one Lu(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Sr(1), one Lu(1), and one Bi(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Sr(2), one Lu(2), and one Bi(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Sr(1), one Lu(1), and one Bi(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(3), one Sr(2), one Lu(2), and one Bi(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(4), one Lu(3), and one Bi(1) atom.