The material structure described by NaNi3O5 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. In the second Ni site, Ni(2) is bonded to one O(5), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Ni site, Ni(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ni(3), two equivalent Ni(1), and three equivalent Ni(2) atoms to form ONi6 octahedra that share corners with two equivalent O(4)Na2Ni3 square pyramids,  a cornercorner with one O(5)Na2Ni3 trigonal bipyramid, corners with three equivalent O(3)NaNi3 trigonal pyramids, edges with four equivalent O(1)Ni6 octahedra, edges with three equivalent O(4)Na2Ni3 square pyramids, edges with two equivalent O(5)Na2Ni3 trigonal bipyramids, and  an edgeedge with one O(3)NaNi3 trigonal pyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ni(1), and two equivalent Ni(3) atoms. In the third O site, O(3) is bonded to one Na(1), one Ni(3), and two equivalent Ni(1) atoms to form distorted ONaNi3 trigonal pyramids that share corners with three equivalent O(1)Ni6 octahedra, corners with four equivalent O(5)Na2Ni3 trigonal bipyramids, corners with two equivalent O(3)NaNi3 trigonal pyramids,  an edgeedge with one O(1)Ni6 octahedra, and edges with two equivalent O(4)Na2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth O site, O(4) is bonded to two equivalent Na(1), one Ni(1), and two equivalent Ni(2) atoms to form distorted ONa2Ni3 square pyramids that share corners with two equivalent O(1)Ni6 octahedra, corners with four equivalent O(5)Na2Ni3 trigonal bipyramids, edges with three equivalent O(1)Ni6 octahedra, edges with two equivalent O(4)Na2Ni3 square pyramids,  an edgeedge with one O(5)Na2Ni3 trigonal bipyramid, and edges with two equivalent O(3)NaNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth O site, O(5) is bonded to two equivalent Na(1), one Ni(2), and two equivalent Ni(3) atoms to form distorted ONa2Ni3 trigonal bipyramids that share  a cornercorner with one O(1)Ni6 octahedra, corners with four equivalent O(4)Na2Ni3 square pyramids, corners with four equivalent O(3)NaNi3 trigonal pyramids, edges with two equivalent O(1)Ni6 octahedra,  an edgeedge with one O(4)Na2Ni3 square pyramid, and edges with two equivalent O(5)Na2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNi3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.911
_cell_length_b   8.460
_cell_length_c   15.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.436
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.750  0.045  0.636  1.0
  Na  Na1  1  0.250  0.455  0.136  1.0
  Na  Na2  1  0.750  0.545  0.864  1.0
  Na  Na3  1  0.250  0.955  0.364  1.0
  Ni  Ni4  1  0.750  0.099  0.148  1.0
  Ni  Ni5  1  0.250  0.164  0.986  1.0
  Ni  Ni6  1  0.750  0.194  0.818  1.0
  Ni  Ni7  1  0.250  0.306  0.318  1.0
  Ni  Ni8  1  0.750  0.336  0.486  1.0
  Ni  Ni9  1  0.250  0.401  0.648  1.0
  Ni  Ni10  1  0.750  0.599  0.352  1.0
  Ni  Ni11  1  0.250  0.664  0.514  1.0
  Ni  Ni12  1  0.750  0.694  0.682  1.0
  Ni  Ni13  1  0.250  0.806  0.182  1.0
  Ni  Ni14  1  0.750  0.836  0.014  1.0
  Ni  Ni15  1  0.250  0.901  0.852  1.0
  O  O16  1  0.750  0.022  0.919  1.0
  O  O17  1  0.250  0.071  0.771  1.0
  O  O18  1  0.250  0.194  0.207  1.0
  O  O19  1  0.750  0.257  0.058  1.0
  O  O20  1  0.750  0.200  0.377  1.0
  O  O21  1  0.250  0.300  0.877  1.0
  O  O22  1  0.250  0.243  0.558  1.0
  O  O23  1  0.750  0.306  0.707  1.0
  O  O24  1  0.750  0.429  0.271  1.0
  O  O25  1  0.250  0.478  0.419  1.0
  O  O26  1  0.750  0.522  0.581  1.0
  O  O27  1  0.250  0.571  0.729  1.0
  O  O28  1  0.250  0.694  0.293  1.0
  O  O29  1  0.750  0.757  0.442  1.0
  O  O30  1  0.750  0.700  0.123  1.0
  O  O31  1  0.250  0.800  0.623  1.0
  O  O32  1  0.250  0.743  0.942  1.0
  O  O33  1  0.750  0.806  0.793  1.0
  O  O34  1  0.750  0.929  0.229  1.0
  O  O35  1  0.250  0.978  0.081  1.0
[/CIF]
.
The material structure described by NaNi3O5 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. In the second Ni site, Ni(2) is bonded to one O(5), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Ni site, Ni(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ni(3), two equivalent Ni(1), and three equivalent Ni(2) atoms to form ONi6 octahedra that share corners with two equivalent O(4)Na2Ni3 square pyramids,  a cornercorner with one O(5)Na2Ni3 trigonal bipyramid, corners with three equivalent O(3)NaNi3 trigonal pyramids, edges with four equivalent O(1)Ni6 octahedra, edges with three equivalent O(4)Na2Ni3 square pyramids, edges with two equivalent O(5)Na2Ni3 trigonal bipyramids, and  an edgeedge with one O(3)NaNi3 trigonal pyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ni(1), and two equivalent Ni(3) atoms. In the third O site, O(3) is bonded to one Na(1), one Ni(3), and two equivalent Ni(1) atoms to form distorted ONaNi3 trigonal pyramids that share corners with three equivalent O(1)Ni6 octahedra, corners with four equivalent O(5)Na2Ni3 trigonal bipyramids, corners with two equivalent O(3)NaNi3 trigonal pyramids,  an edgeedge with one O(1)Ni6 octahedra, and edges with two equivalent O(4)Na2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth O site, O(4) is bonded to two equivalent Na(1), one Ni(1), and two equivalent Ni(2) atoms to form distorted ONa2Ni3 square pyramids that share corners with two equivalent O(1)Ni6 octahedra, corners with four equivalent O(5)Na2Ni3 trigonal bipyramids, edges with three equivalent O(1)Ni6 octahedra, edges with two equivalent O(4)Na2Ni3 square pyramids,  an edgeedge with one O(5)Na2Ni3 trigonal bipyramid, and edges with two equivalent O(3)NaNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth O site, O(5) is bonded to two equivalent Na(1), one Ni(2), and two equivalent Ni(3) atoms to form distorted ONa2Ni3 trigonal bipyramids that share  a cornercorner with one O(1)Ni6 octahedra, corners with four equivalent O(4)Na2Ni3 square pyramids, corners with four equivalent O(3)NaNi3 trigonal pyramids, edges with two equivalent O(1)Ni6 octahedra,  an edgeedge with one O(4)Na2Ni3 square pyramid, and edges with two equivalent O(5)Na2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNi3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.911
_cell_length_b   8.460
_cell_length_c   15.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.436
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.750  0.045  0.636  1.0
  Na  Na1  1  0.250  0.455  0.136  1.0
  Na  Na2  1  0.750  0.545  0.864  1.0
  Na  Na3  1  0.250  0.955  0.364  1.0
  Ni  Ni4  1  0.750  0.099  0.148  1.0
  Ni  Ni5  1  0.250  0.164  0.986  1.0
  Ni  Ni6  1  0.750  0.194  0.818  1.0
  Ni  Ni7  1  0.250  0.306  0.318  1.0
  Ni  Ni8  1  0.750  0.336  0.486  1.0
  Ni  Ni9  1  0.250  0.401  0.648  1.0
  Ni  Ni10  1  0.750  0.599  0.352  1.0
  Ni  Ni11  1  0.250  0.664  0.514  1.0
  Ni  Ni12  1  0.750  0.694  0.682  1.0
  Ni  Ni13  1  0.250  0.806  0.182  1.0
  Ni  Ni14  1  0.750  0.836  0.014  1.0
  Ni  Ni15  1  0.250  0.901  0.852  1.0
  O  O16  1  0.750  0.022  0.919  1.0
  O  O17  1  0.250  0.071  0.771  1.0
  O  O18  1  0.250  0.194  0.207  1.0
  O  O19  1  0.750  0.257  0.058  1.0
  O  O20  1  0.750  0.200  0.377  1.0
  O  O21  1  0.250  0.300  0.877  1.0
  O  O22  1  0.250  0.243  0.558  1.0
  O  O23  1  0.750  0.306  0.707  1.0
  O  O24  1  0.750  0.429  0.271  1.0
  O  O25  1  0.250  0.478  0.419  1.0
  O  O26  1  0.750  0.522  0.581  1.0
  O  O27  1  0.250  0.571  0.729  1.0
  O  O28  1  0.250  0.694  0.293  1.0
  O  O29  1  0.750  0.757  0.442  1.0
  O  O30  1  0.750  0.700  0.123  1.0
  O  O31  1  0.250  0.800  0.623  1.0
  O  O32  1  0.250  0.743  0.942  1.0
  O  O33  1  0.750  0.806  0.793  1.0
  O  O34  1  0.750  0.929  0.229  1.0
  O  O35  1  0.250  0.978  0.081  1.0
[/CIF]
.