The material 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(21), and one O(4) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one O(15), one O(16), and one O(22) 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 6-coordinate geometry to one O(12), one O(19), one O(22), one O(6), and two equivalent O(8) atoms. 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 16-48°. 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 26-39°. 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 23-28°. 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 20-34°. 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 distorted trigonal planar 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 distorted bent 150 degrees geometry to one Na(4), 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 3-coordinate geometry to one Na(3), two equivalent Na(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees 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 3-coordinate 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 a single-bond geometry to one O(19) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one Na(4) and one O(18) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one O(21) and one O(22) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Na(2), one Na(4), and one O(20) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2ZrP2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.322
_cell_length_b   8.959
_cell_length_c   11.206
_cell_angle_alpha   111.651
_cell_angle_beta   90.281
_cell_angle_gamma   90.913
_symmetry_Int_Tables_number   1
_cell_volume   496.545
_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  0.044  0.019  0.313  1.0
  Na  Na1  1  0.502  0.343  0.173  1.0
  Na  Na2  1  0.985  0.918  0.655  1.0
  Na  Na3  1  0.470  0.674  0.610  1.0
  Zr  Zr4  1  0.986  0.012  0.994  1.0
  Zr  Zr5  1  0.524  0.496  0.916  1.0
  P  P6  1  0.494  0.907  0.141  1.0
  P  P7  1  0.027  0.617  0.777  1.0
  P  P8  1  0.485  0.064  0.801  1.0
  P  P9  1  0.019  0.433  0.108  1.0
  O  O10  1  0.307  0.026  0.113  1.0
  O  O11  1  0.765  0.980  0.143  1.0
  O  O12  1  0.482  0.740  0.030  1.0
  O  O13  1  0.426  0.906  0.272  1.0
  O  O14  1  0.785  0.523  0.786  1.0
  O  O15  1  0.265  0.522  0.784  1.0
  O  O16  1  0.031  0.774  0.899  1.0
  O  O17  1  0.029  0.657  0.655  1.0
  O  O18  1  0.682  0.000  0.873  1.0
  O  O19  1  0.225  0.067  0.866  1.0
  O  O20  1  0.559  0.241  0.821  1.0
  O  O21  1  0.467  0.951  0.661  1.0
  O  O22  1  0.251  0.425  0.021  1.0
  O  O23  1  0.793  0.508  0.063  1.0
  O  O24  1  0.925  0.258  0.088  1.0
  O  O25  1  0.101  0.512  0.248  1.0
  O  O26  1  0.974  0.207  0.745  1.0
  O  O27  1  0.515  0.277  0.429  1.0
  O  O28  1  0.686  0.380  0.459  1.0
  O  O29  1  0.750  0.760  0.350  1.0
  O  O30  1  0.866  0.881  0.438  1.0
  O  O31  1  0.647  0.654  0.387  1.0
[/CIF]
.
The material 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(21), and one O(4) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(14), one O(15), one O(16), and one O(22) 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 6-coordinate geometry to one O(12), one O(19), one O(22), one O(6), and two equivalent O(8) atoms. 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 16-48°. 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 26-39°. 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 23-28°. 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 20-34°. 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 distorted trigonal planar 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 distorted bent 150 degrees geometry to one Na(4), 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 3-coordinate geometry to one Na(3), two equivalent Na(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees 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 3-coordinate 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 a single-bond geometry to one O(19) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one Na(4) and one O(18) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one O(21) and one O(22) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Na(2), one Na(4), and one O(20) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2ZrP2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.322
_cell_length_b   8.959
_cell_length_c   11.206
_cell_angle_alpha   111.651
_cell_angle_beta   90.281
_cell_angle_gamma   90.913
_symmetry_Int_Tables_number   1
_cell_volume   496.545
_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  0.044  0.019  0.313  1.0
  Na  Na1  1  0.502  0.343  0.173  1.0
  Na  Na2  1  0.985  0.918  0.655  1.0
  Na  Na3  1  0.470  0.674  0.610  1.0
  Zr  Zr4  1  0.986  0.012  0.994  1.0
  Zr  Zr5  1  0.524  0.496  0.916  1.0
  P  P6  1  0.494  0.907  0.141  1.0
  P  P7  1  0.027  0.617  0.777  1.0
  P  P8  1  0.485  0.064  0.801  1.0
  P  P9  1  0.019  0.433  0.108  1.0
  O  O10  1  0.307  0.026  0.113  1.0
  O  O11  1  0.765  0.980  0.143  1.0
  O  O12  1  0.482  0.740  0.030  1.0
  O  O13  1  0.426  0.906  0.272  1.0
  O  O14  1  0.785  0.523  0.786  1.0
  O  O15  1  0.265  0.522  0.784  1.0
  O  O16  1  0.031  0.774  0.899  1.0
  O  O17  1  0.029  0.657  0.655  1.0
  O  O18  1  0.682  0.000  0.873  1.0
  O  O19  1  0.225  0.067  0.866  1.0
  O  O20  1  0.559  0.241  0.821  1.0
  O  O21  1  0.467  0.951  0.661  1.0
  O  O22  1  0.251  0.425  0.021  1.0
  O  O23  1  0.793  0.508  0.063  1.0
  O  O24  1  0.925  0.258  0.088  1.0
  O  O25  1  0.101  0.512  0.248  1.0
  O  O26  1  0.974  0.207  0.745  1.0
  O  O27  1  0.515  0.277  0.429  1.0
  O  O28  1  0.686  0.380  0.459  1.0
  O  O29  1  0.750  0.760  0.350  1.0
  O  O30  1  0.866  0.881  0.438  1.0
  O  O31  1  0.647  0.654  0.387  1.0
[/CIF]
.