The material described by Na3SnCPO7 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 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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 in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. 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 distorted single-bond geometry to one Na(1), two equivalent Na(2), one Sn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), one Sn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Na(2), one Sn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Sn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3SnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.171
_cell_length_b   5.296
_cell_length_c   9.431
_cell_angle_alpha   87.939
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.933
_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  0.778  0.917  1.0
  Na  Na1  1  0.004  0.240  0.750  1.0
  Na  Na2  1  0.496  0.240  0.750  1.0
  Na  Na3  1  0.504  0.760  0.250  1.0
  Na  Na4  1  0.996  0.760  0.250  1.0
  Na  Na5  1  0.750  0.222  0.083  1.0
  Sn  Sn6  1  0.750  0.764  0.629  1.0
  Sn  Sn7  1  0.250  0.236  0.371  1.0
  P  P8  1  0.250  0.723  0.605  1.0
  P  P9  1  0.750  0.277  0.395  1.0
  C  C10  1  0.750  0.733  0.946  1.0
  C  C11  1  0.250  0.267  0.054  1.0
  O  O12  1  0.250  0.257  0.918  1.0
  O  O13  1  0.750  0.945  0.868  1.0
  O  O14  1  0.750  0.515  0.884  1.0
  O  O15  1  0.077  0.830  0.684  1.0
  O  O16  1  0.423  0.830  0.684  1.0
  O  O17  1  0.250  0.432  0.617  1.0
  O  O18  1  0.750  0.191  0.557  1.0
  O  O19  1  0.250  0.809  0.443  1.0
  O  O20  1  0.750  0.568  0.383  1.0
  O  O21  1  0.577  0.170  0.316  1.0
  O  O22  1  0.923  0.170  0.316  1.0
  O  O23  1  0.250  0.485  0.116  1.0
  O  O24  1  0.250  0.055  0.132  1.0
  O  O25  1  0.750  0.743  0.082  1.0
[/CIF]
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The material described by Na3SnCPO7 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 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Sn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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 in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. 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 distorted single-bond geometry to one Na(1), two equivalent Na(2), one Sn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), one Sn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Na(2), one Sn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Sn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3SnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.171
_cell_length_b   5.296
_cell_length_c   9.431
_cell_angle_alpha   87.939
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.933
_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  0.778  0.917  1.0
  Na  Na1  1  0.004  0.240  0.750  1.0
  Na  Na2  1  0.496  0.240  0.750  1.0
  Na  Na3  1  0.504  0.760  0.250  1.0
  Na  Na4  1  0.996  0.760  0.250  1.0
  Na  Na5  1  0.750  0.222  0.083  1.0
  Sn  Sn6  1  0.750  0.764  0.629  1.0
  Sn  Sn7  1  0.250  0.236  0.371  1.0
  P  P8  1  0.250  0.723  0.605  1.0
  P  P9  1  0.750  0.277  0.395  1.0
  C  C10  1  0.750  0.733  0.946  1.0
  C  C11  1  0.250  0.267  0.054  1.0
  O  O12  1  0.250  0.257  0.918  1.0
  O  O13  1  0.750  0.945  0.868  1.0
  O  O14  1  0.750  0.515  0.884  1.0
  O  O15  1  0.077  0.830  0.684  1.0
  O  O16  1  0.423  0.830  0.684  1.0
  O  O17  1  0.250  0.432  0.617  1.0
  O  O18  1  0.750  0.191  0.557  1.0
  O  O19  1  0.250  0.809  0.443  1.0
  O  O20  1  0.750  0.568  0.383  1.0
  O  O21  1  0.577  0.170  0.316  1.0
  O  O22  1  0.923  0.170  0.316  1.0
  O  O23  1  0.250  0.485  0.116  1.0
  O  O24  1  0.250  0.055  0.132  1.0
  O  O25  1  0.750  0.743  0.082  1.0
[/CIF]
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