The material described by Na3CaCPO7 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 and edges with two equivalent Na(1)O6 octahedra. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. 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. The corner-sharing octahedral tilt angles range from 37-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ca(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ca(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ca(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(3), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Na(3), two equivalent Ca(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(3), one Ca(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CaPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.887
_cell_length_b   5.333
_cell_length_c   9.196
_cell_angle_alpha   89.599
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.722
_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  0.482  0.988  0.016  1.0
  Na  Na1  1  0.199  0.504  0.170  1.0
  Na  Na2  1  0.474  0.532  0.481  1.0
  Na  Na3  1  0.974  0.468  0.519  1.0
  Na  Na4  1  0.699  0.496  0.830  1.0
  Na  Na5  1  0.982  0.012  0.984  1.0
  Ca  Ca6  1  0.762  0.975  0.309  1.0
  Ca  Ca7  1  0.262  0.025  0.691  1.0
  P  P8  1  0.235  0.997  0.337  1.0
  P  P9  1  0.735  0.003  0.663  1.0
  C  C10  1  0.746  0.486  0.147  1.0
  C  C11  1  0.246  0.514  0.853  1.0
  O  O12  1  0.726  0.287  0.067  1.0
  O  O13  1  0.768  0.706  0.087  1.0
  O  O14  1  0.085  0.083  0.220  1.0
  O  O15  1  0.434  0.939  0.263  1.0
  O  O16  1  0.746  0.466  0.288  1.0
  O  O17  1  0.163  0.754  0.412  1.0
  O  O18  1  0.254  0.206  0.453  1.0
  O  O19  1  0.754  0.794  0.547  1.0
  O  O20  1  0.663  0.246  0.588  1.0
  O  O21  1  0.246  0.534  0.712  1.0
  O  O22  1  0.934  0.061  0.737  1.0
  O  O23  1  0.585  0.917  0.780  1.0
  O  O24  1  0.268  0.294  0.913  1.0
  O  O25  1  0.226  0.713  0.933  1.0
[/CIF]
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The material described by Na3CaCPO7 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 and edges with two equivalent Na(1)O6 octahedra. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. 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. The corner-sharing octahedral tilt angles range from 37-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ca(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ca(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ca(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(3), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Na(3), two equivalent Ca(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(3), one Ca(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CaPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.887
_cell_length_b   5.333
_cell_length_c   9.196
_cell_angle_alpha   89.599
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.722
_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  0.482  0.988  0.016  1.0
  Na  Na1  1  0.199  0.504  0.170  1.0
  Na  Na2  1  0.474  0.532  0.481  1.0
  Na  Na3  1  0.974  0.468  0.519  1.0
  Na  Na4  1  0.699  0.496  0.830  1.0
  Na  Na5  1  0.982  0.012  0.984  1.0
  Ca  Ca6  1  0.762  0.975  0.309  1.0
  Ca  Ca7  1  0.262  0.025  0.691  1.0
  P  P8  1  0.235  0.997  0.337  1.0
  P  P9  1  0.735  0.003  0.663  1.0
  C  C10  1  0.746  0.486  0.147  1.0
  C  C11  1  0.246  0.514  0.853  1.0
  O  O12  1  0.726  0.287  0.067  1.0
  O  O13  1  0.768  0.706  0.087  1.0
  O  O14  1  0.085  0.083  0.220  1.0
  O  O15  1  0.434  0.939  0.263  1.0
  O  O16  1  0.746  0.466  0.288  1.0
  O  O17  1  0.163  0.754  0.412  1.0
  O  O18  1  0.254  0.206  0.453  1.0
  O  O19  1  0.754  0.794  0.547  1.0
  O  O20  1  0.663  0.246  0.588  1.0
  O  O21  1  0.246  0.534  0.712  1.0
  O  O22  1  0.934  0.061  0.737  1.0
  O  O23  1  0.585  0.917  0.780  1.0
  O  O24  1  0.268  0.294  0.913  1.0
  O  O25  1  0.226  0.713  0.933  1.0
[/CIF]
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