The crystal structure described by Na2ZrP2O11 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(20), one O(21), and one O(4) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(15), one O(16), and one O(18) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(10), one O(17), one O(21), one O(8), one O(9), and two equivalent O(12) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one O(12), one O(19), one O(22), and one O(8) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(15), one O(2), one O(7), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(11), one O(13), one O(14), one O(3), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(2)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-50°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(2)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Na(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Na(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), two equivalent Na(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Na(2), one Zr(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Na(2), one Zr(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Na(2) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Na(3) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Na(2) and one O(19) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Na(4) and one O(18) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(1), one O(21), and one O(22) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one O(20) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Na(4) and one O(20) atom. is represented by the CIF card [CIF]
data_Na2ZrP2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   8.902
_cell_length_c   10.960
_cell_angle_alpha   71.146
_cell_angle_beta   88.129
_cell_angle_gamma   88.870
_symmetry_Int_Tables_number   1
_cell_volume   494.329
_cell_formula_units_Z   2
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  0.952  0.052  0.680  1.0
  Na  Na1  1  0.515  0.336  0.828  1.0
  Na  Na2  1  0.987  0.932  0.341  1.0
  Na  Na3  1  0.525  0.683  0.410  1.0
  Zr  Zr4  1  0.021  0.999  0.003  1.0
  Zr  Zr5  1  0.476  0.489  0.085  1.0
  P  P6  1  0.524  0.887  0.855  1.0
  P  P7  1  0.963  0.617  0.225  1.0
  P  P8  1  0.507  0.062  0.197  1.0
  P  P9  1  0.995  0.417  0.890  1.0
  O  O10  1  0.710  0.010  0.880  1.0
  O  O11  1  0.255  0.962  0.850  1.0
  O  O12  1  0.526  0.728  0.967  1.0
  O  O13  1  0.614  0.879  0.723  1.0
  O  O14  1  0.201  0.519  0.216  1.0
  O  O15  1  0.724  0.524  0.216  1.0
  O  O16  1  0.972  0.766  0.101  1.0
  O  O17  1  0.951  0.664  0.347  1.0
  O  O18  1  0.303  0.997  0.129  1.0
  O  O19  1  0.762  0.062  0.125  1.0
  O  O20  1  0.439  0.239  0.181  1.0
  O  O21  1  0.525  0.955  0.336  1.0
  O  O22  1  0.759  0.413  0.979  1.0
  O  O23  1  0.220  0.489  0.938  1.0
  O  O24  1  0.086  0.240  0.908  1.0
  O  O25  1  0.926  0.489  0.750  1.0
  O  O26  1  0.020  0.217  0.253  1.0
  O  O27  1  0.488  0.282  0.584  1.0
  O  O28  1  0.326  0.386  0.541  1.0
  O  O29  1  0.163  0.789  0.649  1.0
  O  O30  1  0.115  0.918  0.547  1.0
  O  O31  1  0.382  0.729  0.650  1.0
[/CIF]
.
The crystal structure described by Na2ZrP2O11 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(20), one O(21), and one O(4) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(15), one O(16), and one O(18) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(10), one O(17), one O(21), one O(8), one O(9), and two equivalent O(12) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one O(12), one O(19), one O(22), and one O(8) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(15), one O(2), one O(7), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(11), one O(13), one O(14), one O(3), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(2)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-50°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(2)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Na(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Na(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), two equivalent Na(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Na(2), one Zr(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Na(2), one Zr(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Na(2) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Na(3) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Na(2) and one O(19) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Na(4) and one O(18) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(1), one O(21), and one O(22) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one O(20) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Na(4) and one O(20) atom. is represented by the CIF card [CIF]
data_Na2ZrP2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   8.902
_cell_length_c   10.960
_cell_angle_alpha   71.146
_cell_angle_beta   88.129
_cell_angle_gamma   88.870
_symmetry_Int_Tables_number   1
_cell_volume   494.329
_cell_formula_units_Z   2
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  0.952  0.052  0.680  1.0
  Na  Na1  1  0.515  0.336  0.828  1.0
  Na  Na2  1  0.987  0.932  0.341  1.0
  Na  Na3  1  0.525  0.683  0.410  1.0
  Zr  Zr4  1  0.021  0.999  0.003  1.0
  Zr  Zr5  1  0.476  0.489  0.085  1.0
  P  P6  1  0.524  0.887  0.855  1.0
  P  P7  1  0.963  0.617  0.225  1.0
  P  P8  1  0.507  0.062  0.197  1.0
  P  P9  1  0.995  0.417  0.890  1.0
  O  O10  1  0.710  0.010  0.880  1.0
  O  O11  1  0.255  0.962  0.850  1.0
  O  O12  1  0.526  0.728  0.967  1.0
  O  O13  1  0.614  0.879  0.723  1.0
  O  O14  1  0.201  0.519  0.216  1.0
  O  O15  1  0.724  0.524  0.216  1.0
  O  O16  1  0.972  0.766  0.101  1.0
  O  O17  1  0.951  0.664  0.347  1.0
  O  O18  1  0.303  0.997  0.129  1.0
  O  O19  1  0.762  0.062  0.125  1.0
  O  O20  1  0.439  0.239  0.181  1.0
  O  O21  1  0.525  0.955  0.336  1.0
  O  O22  1  0.759  0.413  0.979  1.0
  O  O23  1  0.220  0.489  0.938  1.0
  O  O24  1  0.086  0.240  0.908  1.0
  O  O25  1  0.926  0.489  0.750  1.0
  O  O26  1  0.020  0.217  0.253  1.0
  O  O27  1  0.488  0.282  0.584  1.0
  O  O28  1  0.326  0.386  0.541  1.0
  O  O29  1  0.163  0.789  0.649  1.0
  O  O30  1  0.115  0.918  0.547  1.0
  O  O31  1  0.382  0.729  0.650  1.0
[/CIF]
.