HfNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids.
HfNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There is one shorter (2.03 Å) and one longer (2.12 Å) Hf(1)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.25 Å) Hf(1)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.25 Å) Hf(1)-O(3) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both Ni(1)-O(1) bond lengths are 2.19 Å. Both Ni(1)-O(2) bond lengths are 2.00 Å. Both Ni(1)-O(3) bond lengths are 2.05 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both Ni(2)-O(1) bond lengths are 2.30 Å. Both Ni(2)-O(2) bond lengths are 2.01 Å. Both Ni(2)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Hf(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OHf2Ni2 trigonal pyramids.