Ba4Ta10NiO30 crystallizes in the orthorhombic Imm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one O(11), two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(12), two equivalent O(4), two equivalent O(6), and four equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a 13-coordinate geometry to one O(12), two equivalent O(7), two equivalent O(9), four equivalent O(2), and four equivalent O(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(7), and four equivalent O(3) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 6-37°. In the second Ta site, Ta(2) is bonded to one O(11), one O(12), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 6-35°. In the third Ta site, Ta(3) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-43°. Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(9) and four equivalent O(10) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(1), one Ba(3), one Ta(1), and one Ta(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Ba(4), one Ta(2), and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Ta(3) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(1) and two equivalent Ta(3) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent Ta(3) atoms. In the seventh O site, O(7) is bonded to one Ba(3), one Ba(4), and two equivalent Ta(1) atoms to form distorted corner-sharing OBa2Ta2 trigonal pyramids. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ta(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(3), and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ba(1), one Ba(4), and two equivalent Ta(2) atoms. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), and two equivalent Ta(2) atoms.
Ba4Ta10NiO30 crystallizes in the orthorhombic Imm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one O(11), two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms. The Ba(1)-O(11) bond length is 3.23 Å. Both Ba(1)-O(4) bond lengths are 2.73 Å. Both Ba(1)-O(5) bond lengths are 3.15 Å. All Ba(1)-O(1) bond lengths are 2.87 Å. All Ba(1)-O(2) bond lengths are 3.27 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(12), two equivalent O(4), two equivalent O(6), and four equivalent O(1) atoms. The Ba(2)-O(12) bond length is 3.01 Å. Both Ba(2)-O(4) bond lengths are 2.74 Å. Both Ba(2)-O(6) bond lengths are 2.98 Å. All Ba(2)-O(1) bond lengths are 3.00 Å. In the third Ba site, Ba(3) is bonded in a 13-coordinate geometry to one O(12), two equivalent O(7), two equivalent O(9), four equivalent O(2), and four equivalent O(3) atoms. The Ba(3)-O(12) bond length is 3.25 Å. Both Ba(3)-O(7) bond lengths are 2.89 Å. Both Ba(3)-O(9) bond lengths are 2.93 Å. All Ba(3)-O(2) bond lengths are 3.24 Å. All Ba(3)-O(3) bond lengths are 2.91 Å. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(7), and four equivalent O(3) atoms. The Ba(4)-O(11) bond length is 2.87 Å. Both Ba(4)-O(7) bond lengths are 2.73 Å. All Ba(4)-O(3) bond lengths are 2.85 Å. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 6-37°. The Ta(1)-O(1) bond length is 1.98 Å. The Ta(1)-O(10) bond length is 2.09 Å. The Ta(1)-O(2) bond length is 1.92 Å. The Ta(1)-O(7) bond length is 2.02 Å. The Ta(1)-O(8) bond length is 1.96 Å. The Ta(1)-O(9) bond length is 2.04 Å. In the second Ta site, Ta(2) is bonded to one O(11), one O(12), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 6-35°. The Ta(2)-O(11) bond length is 1.98 Å. The Ta(2)-O(12) bond length is 1.98 Å. Both Ta(2)-O(1) bond lengths are 1.98 Å. Both Ta(2)-O(3) bond lengths are 1.99 Å. In the third Ta site, Ta(3) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-43°. The Ta(3)-O(10) bond length is 1.94 Å. The Ta(3)-O(2) bond length is 2.11 Å. The Ta(3)-O(3) bond length is 1.98 Å. The Ta(3)-O(4) bond length is 2.03 Å. The Ta(3)-O(5) bond length is 1.98 Å. The Ta(3)-O(6) bond length is 2.01 Å. Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(9) and four equivalent O(10) atoms. Both Ni(1)-O(9) bond lengths are 2.14 Å. All Ni(1)-O(10) bond lengths are 2.25 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(1), one Ba(3), one Ta(1), and one Ta(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Ba(4), one Ta(2), and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Ta(3) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(1) and two equivalent Ta(3) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and two equivalent Ta(3) atoms. In the seventh O site, O(7) is bonded to one Ba(3), one Ba(4), and two equivalent Ta(1) atoms to form distorted corner-sharing OBa2Ta2 trigonal pyramids. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ta(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(3), and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Ba(1), one Ba(4), and two equivalent Ta(2) atoms. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), and two equivalent Ta(2) atoms.