The material structure described by Na3ZnCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Zn(1)O5 trigonal bipyramids, and faces with two equivalent Na(3)O6 octahedra. Zn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent Na(3)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 70-83°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. 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 corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-69°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), and one C(1) atom to form distorted ONa3C tetrahedra that share corners with two equivalent O(1)Na3C tetrahedra,  a cornercorner with one O(6)Na3P trigonal pyramid, and corners with three equivalent O(3)Na2ZnP trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Zn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Zn(1), and one P(1) atom to form distorted ONa2ZnP trigonal pyramids that share corners with three equivalent O(1)Na3C tetrahedra and corners with two equivalent O(6)Na3P trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Zn(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(3), and one P(1) atom to form distorted ONa3P trigonal pyramids that share  a cornercorner with one O(1)Na3C tetrahedra, corners with two equivalent O(3)Na2ZnP trigonal pyramids, and corners with two equivalent O(6)Na3P trigonal pyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Zn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3ZnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.602
_cell_length_b   5.312
_cell_length_c   8.995
_cell_angle_alpha   89.053
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.406
_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  0.512  0.993  0.002  1.0
  Na  Na1  1  0.809  0.554  0.169  1.0
  Na  Na2  1  0.509  0.504  0.488  1.0
  Na  Na3  1  0.009  0.496  0.512  1.0
  Na  Na4  1  0.309  0.446  0.831  1.0
  Na  Na5  1  0.012  0.007  0.998  1.0
  Zn  Zn6  1  0.260  0.983  0.299  1.0
  Zn  Zn7  1  0.760  0.017  0.701  1.0
  P  P8  1  0.760  0.020  0.346  1.0
  P  P9  1  0.260  0.980  0.654  1.0
  C  C10  1  0.259  0.508  0.151  1.0
  C  C11  1  0.759  0.492  0.849  1.0
  O  O12  1  0.256  0.673  0.042  1.0
  O  O13  1  0.258  0.267  0.120  1.0
  O  O14  1  0.948  0.932  0.253  1.0
  O  O15  1  0.572  0.940  0.253  1.0
  O  O16  1  0.261  0.579  0.288  1.0
  O  O17  1  0.767  0.305  0.370  1.0
  O  O18  1  0.756  0.871  0.498  1.0
  O  O19  1  0.256  0.129  0.502  1.0
  O  O20  1  0.267  0.695  0.630  1.0
  O  O21  1  0.761  0.421  0.712  1.0
  O  O22  1  0.072  0.060  0.747  1.0
  O  O23  1  0.448  0.068  0.747  1.0
  O  O24  1  0.758  0.733  0.880  1.0
  O  O25  1  0.756  0.327  0.958  1.0
[/CIF]
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The material structure described by Na3ZnCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Zn(1)O5 trigonal bipyramids, and faces with two equivalent Na(3)O6 octahedra. Zn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent Na(3)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 70-83°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. 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 corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-69°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), and one C(1) atom to form distorted ONa3C tetrahedra that share corners with two equivalent O(1)Na3C tetrahedra,  a cornercorner with one O(6)Na3P trigonal pyramid, and corners with three equivalent O(3)Na2ZnP trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Zn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Zn(1), and one P(1) atom to form distorted ONa2ZnP trigonal pyramids that share corners with three equivalent O(1)Na3C tetrahedra and corners with two equivalent O(6)Na3P trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Zn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Zn(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(3), and one P(1) atom to form distorted ONa3P trigonal pyramids that share  a cornercorner with one O(1)Na3C tetrahedra, corners with two equivalent O(3)Na2ZnP trigonal pyramids, and corners with two equivalent O(6)Na3P trigonal pyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Zn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3ZnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.602
_cell_length_b   5.312
_cell_length_c   8.995
_cell_angle_alpha   89.053
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.406
_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  0.512  0.993  0.002  1.0
  Na  Na1  1  0.809  0.554  0.169  1.0
  Na  Na2  1  0.509  0.504  0.488  1.0
  Na  Na3  1  0.009  0.496  0.512  1.0
  Na  Na4  1  0.309  0.446  0.831  1.0
  Na  Na5  1  0.012  0.007  0.998  1.0
  Zn  Zn6  1  0.260  0.983  0.299  1.0
  Zn  Zn7  1  0.760  0.017  0.701  1.0
  P  P8  1  0.760  0.020  0.346  1.0
  P  P9  1  0.260  0.980  0.654  1.0
  C  C10  1  0.259  0.508  0.151  1.0
  C  C11  1  0.759  0.492  0.849  1.0
  O  O12  1  0.256  0.673  0.042  1.0
  O  O13  1  0.258  0.267  0.120  1.0
  O  O14  1  0.948  0.932  0.253  1.0
  O  O15  1  0.572  0.940  0.253  1.0
  O  O16  1  0.261  0.579  0.288  1.0
  O  O17  1  0.767  0.305  0.370  1.0
  O  O18  1  0.756  0.871  0.498  1.0
  O  O19  1  0.256  0.129  0.502  1.0
  O  O20  1  0.267  0.695  0.630  1.0
  O  O21  1  0.761  0.421  0.712  1.0
  O  O22  1  0.072  0.060  0.747  1.0
  O  O23  1  0.448  0.068  0.747  1.0
  O  O24  1  0.758  0.733  0.880  1.0
  O  O25  1  0.756  0.327  0.958  1.0
[/CIF]
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