The material described by Na3SrCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) 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(7) atom. In the second Na site, Na(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Na(2)O6 octahedra. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), two equivalent O(4), and two equivalent O(6) atoms. C(1) is bonded in a trigonal planar geometry to one O(3), one O(6), and one O(7) atom. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), one Sr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Sr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), two equivalent Na(3), two equivalent Sr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Na(3), two equivalent Sr(1), and one C(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Sr(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Na3SrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   5.383
_cell_length_c   9.284
_cell_angle_alpha   89.735
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.296
_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  0.703  0.503  0.168  1.0
  Na  Na1  1  0.982  0.989  0.016  1.0
  Na  Na2  1  0.203  0.497  0.832  1.0
  Na  Na3  1  0.977  0.524  0.480  1.0
  Na  Na4  1  0.477  0.476  0.520  1.0
  Na  Na5  1  0.482  0.011  0.984  1.0
  Sr  Sr6  1  0.763  0.018  0.685  1.0
  Sr  Sr7  1  0.263  0.982  0.315  1.0
  P  P8  1  0.233  0.999  0.670  1.0
  P  P9  1  0.733  0.001  0.330  1.0
  C  C10  1  0.746  0.512  0.856  1.0
  C  C11  1  0.246  0.488  0.144  1.0
  O  O12  1  0.925  0.926  0.260  1.0
  O  O13  1  0.256  0.778  0.564  1.0
  O  O14  1  0.725  0.713  0.932  1.0
  O  O15  1  0.657  0.774  0.414  1.0
  O  O16  1  0.425  0.074  0.740  1.0
  O  O17  1  0.091  0.917  0.789  1.0
  O  O18  1  0.746  0.524  0.715  1.0
  O  O19  1  0.269  0.702  0.080  1.0
  O  O20  1  0.225  0.287  0.068  1.0
  O  O21  1  0.769  0.298  0.920  1.0
  O  O22  1  0.246  0.476  0.285  1.0
  O  O23  1  0.157  0.226  0.586  1.0
  O  O24  1  0.591  0.083  0.211  1.0
  O  O25  1  0.756  0.222  0.436  1.0
[/CIF]
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The material described by Na3SrCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) 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(7) atom. In the second Na site, Na(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Na(2)O6 octahedra. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), two equivalent O(4), and two equivalent O(6) atoms. C(1) is bonded in a trigonal planar geometry to one O(3), one O(6), and one O(7) atom. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), one Sr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Sr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), two equivalent Na(3), two equivalent Sr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Na(3), two equivalent Sr(1), and one C(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Sr(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Na3SrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   5.383
_cell_length_c   9.284
_cell_angle_alpha   89.735
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.296
_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  0.703  0.503  0.168  1.0
  Na  Na1  1  0.982  0.989  0.016  1.0
  Na  Na2  1  0.203  0.497  0.832  1.0
  Na  Na3  1  0.977  0.524  0.480  1.0
  Na  Na4  1  0.477  0.476  0.520  1.0
  Na  Na5  1  0.482  0.011  0.984  1.0
  Sr  Sr6  1  0.763  0.018  0.685  1.0
  Sr  Sr7  1  0.263  0.982  0.315  1.0
  P  P8  1  0.233  0.999  0.670  1.0
  P  P9  1  0.733  0.001  0.330  1.0
  C  C10  1  0.746  0.512  0.856  1.0
  C  C11  1  0.246  0.488  0.144  1.0
  O  O12  1  0.925  0.926  0.260  1.0
  O  O13  1  0.256  0.778  0.564  1.0
  O  O14  1  0.725  0.713  0.932  1.0
  O  O15  1  0.657  0.774  0.414  1.0
  O  O16  1  0.425  0.074  0.740  1.0
  O  O17  1  0.091  0.917  0.789  1.0
  O  O18  1  0.746  0.524  0.715  1.0
  O  O19  1  0.269  0.702  0.080  1.0
  O  O20  1  0.225  0.287  0.068  1.0
  O  O21  1  0.769  0.298  0.920  1.0
  O  O22  1  0.246  0.476  0.285  1.0
  O  O23  1  0.157  0.226  0.586  1.0
  O  O24  1  0.591  0.083  0.211  1.0
  O  O25  1  0.756  0.222  0.436  1.0
[/CIF]
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