Sr3NiInO6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(5), and three equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(6), and three equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share faces with two equivalent In(1)O6 pentagonal pyramids. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share faces with two equivalent In(1)O6 pentagonal pyramids. In(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted InO6 pentagonal pyramids that share  a faceface with one Ni(1)O6 octahedra and  a faceface with one Ni(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Ni(2), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), one Ni(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to one Sr(3), three equivalent Sr(1), one Ni(2), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fourth O site, O(4) is bonded to one Sr(3), three equivalent Sr(2), one Ni(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Sr(3), one Ni(2), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the sixth O site, O(6) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ni(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-66°.
Sr3NiInO6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(5), and three equivalent O(3) atoms. The Sr(1)-O(2) bond length is 2.50 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Sr(1)-O(1) bond length. There is one shorter (2.63 Å) and one longer (2.68 Å) Sr(1)-O(5) bond length. There are a spread of Sr(1)-O(3) bond distances ranging from 2.55-2.69 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(6), and three equivalent O(4) atoms. The Sr(2)-O(1) bond length is 2.57 Å. There is one shorter (2.60 Å) and one longer (2.65 Å) Sr(2)-O(2) bond length. There is one shorter (2.59 Å) and one longer (2.69 Å) Sr(2)-O(6) bond length. There are a spread of Sr(2)-O(4) bond distances ranging from 2.56-2.69 Å. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Sr(3)-O(1) bond length is 2.68 Å. The Sr(3)-O(2) bond length is 2.69 Å. The Sr(3)-O(3) bond length is 2.64 Å. The Sr(3)-O(4) bond length is 2.62 Å. There is one shorter (2.46 Å) and one longer (2.63 Å) Sr(3)-O(5) bond length. There is one shorter (2.60 Å) and one longer (2.66 Å) Sr(3)-O(6) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share faces with two equivalent In(1)O6 pentagonal pyramids. Both Ni(1)-O(2) bond lengths are 2.13 Å. Both Ni(1)-O(4) bond lengths are 1.98 Å. Both Ni(1)-O(6) bond lengths are 1.91 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share faces with two equivalent In(1)O6 pentagonal pyramids. Both Ni(2)-O(1) bond lengths are 1.95 Å. Both Ni(2)-O(3) bond lengths are 1.92 Å. Both Ni(2)-O(5) bond lengths are 2.14 Å. In(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted InO6 pentagonal pyramids that share  a faceface with one Ni(1)O6 octahedra and  a faceface with one Ni(2)O6 octahedra. The In(1)-O(1) bond length is 2.22 Å. The In(1)-O(2) bond length is 2.16 Å. The In(1)-O(3) bond length is 2.25 Å. The In(1)-O(4) bond length is 2.22 Å. The In(1)-O(5) bond length is 2.16 Å. The In(1)-O(6) bond length is 2.26 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Ni(2), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), one Ni(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to one Sr(3), three equivalent Sr(1), one Ni(2), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fourth O site, O(4) is bonded to one Sr(3), three equivalent Sr(2), one Ni(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Sr(3), one Ni(2), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the sixth O site, O(6) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ni(1), and one In(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-66°.