The crystal structure described by Na2ZrNi(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(14), one O(3), and one O(4) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(2), one O(4), one O(5), and one O(9) atom. Zr(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(7), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. Ni(1) is bonded to one O(14), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Zr(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zr(1), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(2), one Zr(1), one Ni(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2ZrNi(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.591
_cell_length_b   6.612
_cell_length_c   7.014
_cell_angle_alpha   65.945
_cell_angle_beta   85.480
_cell_angle_gamma   81.851
_symmetry_Int_Tables_number   1
_cell_volume   276.241
_cell_formula_units_Z   1
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  0.257  0.182  0.397  1.0
  Na  Na1  1  0.541  0.577  0.089  1.0
  Zr  Zr2  1  0.012  0.972  0.004  1.0
  Ni  Ni3  1  0.698  0.792  0.454  1.0
  P  P4  1  0.222  0.679  0.456  1.0
  P  P5  1  0.970  0.539  0.860  1.0
  P  P6  1  0.496  0.119  0.974  1.0
  P  P7  1  0.733  0.246  0.560  1.0
  O  O8  1  0.044  0.672  0.972  1.0
  O  O9  1  0.748  0.489  0.417  1.0
  O  O10  1  0.380  0.815  0.480  1.0
  O  O11  1  0.297  0.523  0.353  1.0
  O  O12  1  0.763  0.644  0.764  1.0
  O  O13  1  0.139  0.530  0.687  1.0
  O  O14  1  0.026  0.841  0.343  1.0
  O  O15  1  0.558  0.253  0.735  1.0
  O  O16  1  0.687  0.951  0.082  1.0
  O  O17  1  0.329  0.976  0.967  1.0
  O  O18  1  0.970  0.293  0.012  1.0
  O  O19  1  0.932  0.132  0.690  1.0
  O  O20  1  0.421  0.281  0.069  1.0
  O  O21  1  0.668  0.109  0.453  1.0
[/CIF]
.
The crystal structure described by Na2ZrNi(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(14), one O(3), and one O(4) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(2), one O(4), one O(5), and one O(9) atom. Zr(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(7), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. Ni(1) is bonded to one O(14), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Zr(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zr(1), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(2), one Zr(1), one Ni(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2ZrNi(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.591
_cell_length_b   6.612
_cell_length_c   7.014
_cell_angle_alpha   65.945
_cell_angle_beta   85.480
_cell_angle_gamma   81.851
_symmetry_Int_Tables_number   1
_cell_volume   276.241
_cell_formula_units_Z   1
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  0.257  0.182  0.397  1.0
  Na  Na1  1  0.541  0.577  0.089  1.0
  Zr  Zr2  1  0.012  0.972  0.004  1.0
  Ni  Ni3  1  0.698  0.792  0.454  1.0
  P  P4  1  0.222  0.679  0.456  1.0
  P  P5  1  0.970  0.539  0.860  1.0
  P  P6  1  0.496  0.119  0.974  1.0
  P  P7  1  0.733  0.246  0.560  1.0
  O  O8  1  0.044  0.672  0.972  1.0
  O  O9  1  0.748  0.489  0.417  1.0
  O  O10  1  0.380  0.815  0.480  1.0
  O  O11  1  0.297  0.523  0.353  1.0
  O  O12  1  0.763  0.644  0.764  1.0
  O  O13  1  0.139  0.530  0.687  1.0
  O  O14  1  0.026  0.841  0.343  1.0
  O  O15  1  0.558  0.253  0.735  1.0
  O  O16  1  0.687  0.951  0.082  1.0
  O  O17  1  0.329  0.976  0.967  1.0
  O  O18  1  0.970  0.293  0.012  1.0
  O  O19  1  0.932  0.132  0.690  1.0
  O  O20  1  0.421  0.281  0.069  1.0
  O  O21  1  0.668  0.109  0.453  1.0
[/CIF]
.