The compound described by Na3CaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Ca(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Ca(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Ca(1), and one C(1) atom to form distorted corner-sharing ONa3CaC trigonal bipyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Na(2), one Ca(1), and one P(1) atom to form corner-sharing ONa2CaP tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(2), 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   7.089
_cell_length_b   5.279
_cell_length_c   9.191
_cell_angle_alpha   89.798
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.945
_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  0.250  0.760  0.916  1.0
  Na  Na1  1  0.007  0.248  0.741  1.0
  Na  Na2  1  0.493  0.248  0.741  1.0
  Na  Na3  1  0.507  0.752  0.259  1.0
  Na  Na4  1  0.993  0.752  0.259  1.0
  Na  Na5  1  0.750  0.240  0.084  1.0
  Ca  Ca6  1  0.750  0.772  0.639  1.0
  Ca  Ca7  1  0.250  0.228  0.361  1.0
  P  P8  1  0.250  0.700  0.593  1.0
  P  P9  1  0.750  0.300  0.407  1.0
  C  C10  1  0.750  0.735  0.943  1.0
  C  C11  1  0.250  0.265  0.057  1.0
  O  O12  1  0.250  0.286  0.916  1.0
  O  O13  1  0.750  0.959  0.882  1.0
  O  O14  1  0.750  0.532  0.862  1.0
  O  O15  1  0.073  0.789  0.680  1.0
  O  O16  1  0.427  0.789  0.680  1.0
  O  O17  1  0.250  0.405  0.586  1.0
  O  O18  1  0.750  0.198  0.566  1.0
  O  O19  1  0.250  0.802  0.434  1.0
  O  O20  1  0.750  0.595  0.414  1.0
  O  O21  1  0.573  0.211  0.320  1.0
  O  O22  1  0.927  0.211  0.320  1.0
  O  O23  1  0.250  0.468  0.138  1.0
  O  O24  1  0.250  0.041  0.118  1.0
  O  O25  1  0.750  0.714  0.084  1.0
[/CIF]
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The compound described by Na3CaCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Ca(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Ca(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Ca(1), and one C(1) atom to form distorted corner-sharing ONa3CaC trigonal bipyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), one Ca(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Na(2), one Ca(1), and one P(1) atom to form corner-sharing ONa2CaP tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(2), 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   7.089
_cell_length_b   5.279
_cell_length_c   9.191
_cell_angle_alpha   89.798
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.945
_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  0.250  0.760  0.916  1.0
  Na  Na1  1  0.007  0.248  0.741  1.0
  Na  Na2  1  0.493  0.248  0.741  1.0
  Na  Na3  1  0.507  0.752  0.259  1.0
  Na  Na4  1  0.993  0.752  0.259  1.0
  Na  Na5  1  0.750  0.240  0.084  1.0
  Ca  Ca6  1  0.750  0.772  0.639  1.0
  Ca  Ca7  1  0.250  0.228  0.361  1.0
  P  P8  1  0.250  0.700  0.593  1.0
  P  P9  1  0.750  0.300  0.407  1.0
  C  C10  1  0.750  0.735  0.943  1.0
  C  C11  1  0.250  0.265  0.057  1.0
  O  O12  1  0.250  0.286  0.916  1.0
  O  O13  1  0.750  0.959  0.882  1.0
  O  O14  1  0.750  0.532  0.862  1.0
  O  O15  1  0.073  0.789  0.680  1.0
  O  O16  1  0.427  0.789  0.680  1.0
  O  O17  1  0.250  0.405  0.586  1.0
  O  O18  1  0.750  0.198  0.566  1.0
  O  O19  1  0.250  0.802  0.434  1.0
  O  O20  1  0.750  0.595  0.414  1.0
  O  O21  1  0.573  0.211  0.320  1.0
  O  O22  1  0.927  0.211  0.320  1.0
  O  O23  1  0.250  0.468  0.138  1.0
  O  O24  1  0.250  0.041  0.118  1.0
  O  O25  1  0.750  0.714  0.084  1.0
[/CIF]
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