Ba3Y5(NiO5)3 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(9) atoms. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the fourth Y site, Y(4) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the fifth Y site, Y(5) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Ni site, Ni(2) is bonded to one O(7), one O(9), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Ni site, Ni(3) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), one Y(1), one Y(2), and one Ni(3) atom to form distorted OBa2Y2Ni square pyramids that share corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with three equivalent O(5)Ba2Y2Ni square pyramids, corners with four equivalent O(4)Ba2Y2Ni square pyramids,  an edgeedge with one O(2)Ba2Y3Ni octahedra,  an edgeedge with one O(3)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid,  an edgeedge with one O(5)Ba2Y2Ni square pyramid,  a faceface with one O(1)Ba2Y2Ni square pyramid,  a faceface with one O(5)Ba2Y2Ni square pyramid, and  a faceface with one O(8)Ba2YNi2 square pyramid. The corner-sharing octahedral tilt angles range from 38-66°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Y(1), one Y(3), one Y(4), and one Ni(1) atom to form distorted OBa2Y3Ni octahedra that share corners with two equivalent O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with two equivalent O(1)Ba2Y2Ni square pyramids, corners with two equivalent O(5)Ba2Y2Ni square pyramids, corners with three equivalent O(4)Ba2Y2Ni square pyramids,  an edgeedge with one O(3)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid, edges with two equivalent O(4)Ba2Y2Ni square pyramids,  a faceface with one O(7)Ba2Y2Ni2 octahedra, faces with two equivalent O(2)Ba2Y3Ni octahedra,  a faceface with one O(4)Ba2Y2Ni square pyramid, and  a faceface with one O(8)Ba2YNi2 square pyramid. The corner-sharing octahedral tilt angles range from 32-68°. In the third O site, O(3) is bonded to one Ba(1), one Ba(3), one Y(2), one Y(3), one Y(5), and one Ni(2) atom to form distorted OBa2Y3Ni octahedra that share  a cornercorner with one O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(1)Ba2Y2Ni square pyramids, corners with two equivalent O(4)Ba2Y2Ni square pyramids, corners with four equivalent O(5)Ba2Y2Ni square pyramids,  an edgeedge with one O(2)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid,  an edgeedge with one O(5)Ba2Y2Ni square pyramid,  a faceface with one O(7)Ba2Y2Ni2 octahedra, and faces with two equivalent O(3)Ba2Y3Ni octahedra. The corner-sharing octahedral tilt angles range from 32-68°. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), one Y(1), one Y(4), and one Ni(1) atom to form distorted OBa2Y2Ni square pyramids that share  a cornercorner with one O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra, corners with three equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(5)Ba2Y2Ni square pyramids, corners with two equivalent O(8)Ba2YNi2 square pyramids, corners with four equivalent O(1)Ba2Y2Ni square pyramids, edges with two equivalent O(2)Ba2Y3Ni octahedra,  an edgeedge with one O(4)Ba2Y2Ni square pyramid,  an edgeedge with one O(8)Ba2YNi2 square pyramid,  a faceface with one O(7)Ba2Y2Ni2 octahedra,  a faceface with one O(2)Ba2Y3Ni octahedra, and  a faceface with one O(4)Ba2Y2Ni square pyramid. The corner-sharing octahedral tilt angles range from 2-64°. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(3), one Y(2), one Y(5), and one Ni(3) atom to form distorted OBa2Y2Ni square pyramids that share corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with four equivalent O(3)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with two equivalent O(4)Ba2Y2Ni square pyramids, corners with three equivalent O(1)Ba2Y2Ni square pyramids,  an edgeedge with one O(3)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid,  an edgeedge with one O(5)Ba2Y2Ni square pyramid,  an edgeedge with one O(8)Ba2YNi2 square pyramid,  a faceface with one O(1)Ba2Y2Ni square pyramid, and  a faceface with one O(5)Ba2Y2Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-64°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Y(3), one Y(4), one Y(5), and one Ni(2) atom. In the seventh O site, O(7) is bonded to two equivalent Ba(1), one Y(3), one Y(4), one Ni(1), and one Ni(2) atom to form distorted OBa2Y2Ni2 octahedra that share corners with two equivalent O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra, corners with four equivalent O(2)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with two equivalent O(4)Ba2Y2Ni square pyramids, faces with two equivalent O(2)Ba2Y3Ni octahedra, faces with two equivalent O(3)Ba2Y3Ni octahedra, and faces with two equivalent O(4)Ba2Y2Ni square pyramids. The corner-sharing octahedral tilt angles range from 1-59°. In the eighth O site, O(8) is bonded to two equivalent Ba(2), one Y(1), one Ni(1), and one Ni(3) atom to form distorted OBa2YNi2 square pyramids that share  a cornercorner with one O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(1)Ba2Y2Ni square pyramids, corners with two equivalent O(5)Ba2Y2Ni square pyramids, corners with two equivalent O(8)Ba2YNi2 square pyramids, corners with four equivalent O(4)Ba2Y2Ni square pyramids, edges with two equivalent O(4)Ba2Y2Ni square pyramids, edges with two equivalent O(5)Ba2Y2Ni square pyramids, faces with two equivalent O(2)Ba2Y3Ni octahedra, and faces with two equivalent O(1)Ba2Y2Ni square pyramids. The corner-sharing octahedral tilt angles range from 12-61°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ba(3), one Y(2), one Y(5), one Ni(2), and one Ni(3) atom.
Ba3Y5(NiO5)3 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. Both Ba(1)-O(2) bond lengths are 2.92 Å. Both Ba(1)-O(3) bond lengths are 2.96 Å. Both Ba(1)-O(4) bond lengths are 2.73 Å. Both Ba(1)-O(6) bond lengths are 2.96 Å. Both Ba(1)-O(7) bond lengths are 2.90 Å. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms. Both Ba(2)-O(1) bond lengths are 2.90 Å. Both Ba(2)-O(2) bond lengths are 2.99 Å. Both Ba(2)-O(4) bond lengths are 2.97 Å. Both Ba(2)-O(5) bond lengths are 2.94 Å. Both Ba(2)-O(8) bond lengths are 2.90 Å. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(9) atoms. Both Ba(3)-O(1) bond lengths are 2.80 Å. Both Ba(3)-O(3) bond lengths are 2.93 Å. Both Ba(3)-O(5) bond lengths are 2.77 Å. Both Ba(3)-O(6) bond lengths are 3.05 Å. Both Ba(3)-O(9) bond lengths are 2.90 Å. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Y(1)-O(8) bond length is 2.27 Å. Both Y(1)-O(1) bond lengths are 2.44 Å. Both Y(1)-O(2) bond lengths are 2.41 Å. Both Y(1)-O(4) bond lengths are 2.27 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. The Y(2)-O(9) bond length is 2.33 Å. Both Y(2)-O(1) bond lengths are 2.47 Å. Both Y(2)-O(3) bond lengths are 2.42 Å. Both Y(2)-O(5) bond lengths are 2.27 Å. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. The Y(3)-O(7) bond length is 2.30 Å. Both Y(3)-O(2) bond lengths are 2.41 Å. Both Y(3)-O(3) bond lengths are 2.45 Å. Both Y(3)-O(6) bond lengths are 2.26 Å. In the fourth Y site, Y(4) is bonded in a 7-coordinate geometry to one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Y(4)-O(7) bond length is 2.36 Å. Both Y(4)-O(2) bond lengths are 2.26 Å. Both Y(4)-O(4) bond lengths are 2.33 Å. Both Y(4)-O(6) bond lengths are 2.43 Å. In the fifth Y site, Y(5) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Y(5)-O(9) bond length is 2.33 Å. Both Y(5)-O(3) bond lengths are 2.28 Å. Both Y(5)-O(5) bond lengths are 2.33 Å. Both Y(5)-O(6) bond lengths are 2.43 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Ni(1)-O(7) bond length is 1.92 Å. The Ni(1)-O(8) bond length is 1.86 Å. Both Ni(1)-O(2) bond lengths are 2.28 Å. Both Ni(1)-O(4) bond lengths are 2.05 Å. In the second Ni site, Ni(2) is bonded to one O(7), one O(9), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Ni(2)-O(7) bond length is 1.90 Å. The Ni(2)-O(9) bond length is 1.90 Å. Both Ni(2)-O(3) bond lengths are 2.15 Å. Both Ni(2)-O(6) bond lengths are 2.15 Å. In the third Ni site, Ni(3) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Ni(3)-O(8) bond length is 1.87 Å. The Ni(3)-O(9) bond length is 1.91 Å. Both Ni(3)-O(1) bond lengths are 1.95 Å. Both Ni(3)-O(5) bond lengths are 2.06 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), one Y(1), one Y(2), and one Ni(3) atom to form distorted OBa2Y2Ni square pyramids that share corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with three equivalent O(5)Ba2Y2Ni square pyramids, corners with four equivalent O(4)Ba2Y2Ni square pyramids,  an edgeedge with one O(2)Ba2Y3Ni octahedra,  an edgeedge with one O(3)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid,  an edgeedge with one O(5)Ba2Y2Ni square pyramid,  a faceface with one O(1)Ba2Y2Ni square pyramid,  a faceface with one O(5)Ba2Y2Ni square pyramid, and  a faceface with one O(8)Ba2YNi2 square pyramid. The corner-sharing octahedral tilt angles range from 38-66°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Y(1), one Y(3), one Y(4), and one Ni(1) atom to form distorted OBa2Y3Ni octahedra that share corners with two equivalent O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with two equivalent O(1)Ba2Y2Ni square pyramids, corners with two equivalent O(5)Ba2Y2Ni square pyramids, corners with three equivalent O(4)Ba2Y2Ni square pyramids,  an edgeedge with one O(3)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid, edges with two equivalent O(4)Ba2Y2Ni square pyramids,  a faceface with one O(7)Ba2Y2Ni2 octahedra, faces with two equivalent O(2)Ba2Y3Ni octahedra,  a faceface with one O(4)Ba2Y2Ni square pyramid, and  a faceface with one O(8)Ba2YNi2 square pyramid. The corner-sharing octahedral tilt angles range from 32-68°. In the third O site, O(3) is bonded to one Ba(1), one Ba(3), one Y(2), one Y(3), one Y(5), and one Ni(2) atom to form distorted OBa2Y3Ni octahedra that share  a cornercorner with one O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(1)Ba2Y2Ni square pyramids, corners with two equivalent O(4)Ba2Y2Ni square pyramids, corners with four equivalent O(5)Ba2Y2Ni square pyramids,  an edgeedge with one O(2)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid,  an edgeedge with one O(5)Ba2Y2Ni square pyramid,  a faceface with one O(7)Ba2Y2Ni2 octahedra, and faces with two equivalent O(3)Ba2Y3Ni octahedra. The corner-sharing octahedral tilt angles range from 32-68°. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), one Y(1), one Y(4), and one Ni(1) atom to form distorted OBa2Y2Ni square pyramids that share  a cornercorner with one O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra, corners with three equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(5)Ba2Y2Ni square pyramids, corners with two equivalent O(8)Ba2YNi2 square pyramids, corners with four equivalent O(1)Ba2Y2Ni square pyramids, edges with two equivalent O(2)Ba2Y3Ni octahedra,  an edgeedge with one O(4)Ba2Y2Ni square pyramid,  an edgeedge with one O(8)Ba2YNi2 square pyramid,  a faceface with one O(7)Ba2Y2Ni2 octahedra,  a faceface with one O(2)Ba2Y3Ni octahedra, and  a faceface with one O(4)Ba2Y2Ni square pyramid. The corner-sharing octahedral tilt angles range from 2-64°. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(3), one Y(2), one Y(5), and one Ni(3) atom to form distorted OBa2Y2Ni square pyramids that share corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with four equivalent O(3)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with two equivalent O(4)Ba2Y2Ni square pyramids, corners with three equivalent O(1)Ba2Y2Ni square pyramids,  an edgeedge with one O(3)Ba2Y3Ni octahedra,  an edgeedge with one O(1)Ba2Y2Ni square pyramid,  an edgeedge with one O(5)Ba2Y2Ni square pyramid,  an edgeedge with one O(8)Ba2YNi2 square pyramid,  a faceface with one O(1)Ba2Y2Ni square pyramid, and  a faceface with one O(5)Ba2Y2Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-64°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Y(3), one Y(4), one Y(5), and one Ni(2) atom. In the seventh O site, O(7) is bonded to two equivalent Ba(1), one Y(3), one Y(4), one Ni(1), and one Ni(2) atom to form distorted OBa2Y2Ni2 octahedra that share corners with two equivalent O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(3)Ba2Y3Ni octahedra, corners with four equivalent O(2)Ba2Y3Ni octahedra,  a cornercorner with one O(8)Ba2YNi2 square pyramid, corners with two equivalent O(4)Ba2Y2Ni square pyramids, faces with two equivalent O(2)Ba2Y3Ni octahedra, faces with two equivalent O(3)Ba2Y3Ni octahedra, and faces with two equivalent O(4)Ba2Y2Ni square pyramids. The corner-sharing octahedral tilt angles range from 1-59°. In the eighth O site, O(8) is bonded to two equivalent Ba(2), one Y(1), one Ni(1), and one Ni(3) atom to form distorted OBa2YNi2 square pyramids that share  a cornercorner with one O(7)Ba2Y2Ni2 octahedra, corners with two equivalent O(2)Ba2Y3Ni octahedra, corners with two equivalent O(1)Ba2Y2Ni square pyramids, corners with two equivalent O(5)Ba2Y2Ni square pyramids, corners with two equivalent O(8)Ba2YNi2 square pyramids, corners with four equivalent O(4)Ba2Y2Ni square pyramids, edges with two equivalent O(4)Ba2Y2Ni square pyramids, edges with two equivalent O(5)Ba2Y2Ni square pyramids, faces with two equivalent O(2)Ba2Y3Ni octahedra, and faces with two equivalent O(1)Ba2Y2Ni square pyramids. The corner-sharing octahedral tilt angles range from 12-61°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ba(3), one Y(2), one Y(5), one Ni(2), and one Ni(3) atom.