The structure described by Na3BaCPO7 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. Ba(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent Ba(1)O7 pentagonal bipyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one 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 three equivalent Ba(1)O7 pentagonal bipyramids and  an edgeedge with one Ba(1)O7 pentagonal bipyramid. 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 Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Na(2), one Ba(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 Ba(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 Ba(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(2), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa3PCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.647
_cell_length_b   5.390
_cell_length_c   9.707
_cell_angle_alpha   89.675
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.042
_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
  Ba  Ba0  1  0.250  0.240  0.625  1.0
  Ba  Ba1  1  0.750  0.760  0.375  1.0
  Na  Na2  1  0.750  0.244  0.918  1.0
  Na  Na3  1  0.977  0.763  0.754  1.0
  Na  Na4  1  0.523  0.763  0.754  1.0
  Na  Na5  1  0.477  0.237  0.246  1.0
  Na  Na6  1  0.023  0.237  0.246  1.0
  Na  Na7  1  0.250  0.756  0.082  1.0
  P  P8  1  0.750  0.295  0.607  1.0
  P  P9  1  0.250  0.705  0.393  1.0
  C  C10  1  0.250  0.266  0.953  1.0
  C  C11  1  0.750  0.734  0.047  1.0
  O  O12  1  0.750  0.716  0.913  1.0
  O  O13  1  0.250  0.048  0.896  1.0
  O  O14  1  0.250  0.469  0.878  1.0
  O  O15  1  0.914  0.181  0.679  1.0
  O  O16  1  0.586  0.181  0.679  1.0
  O  O17  1  0.750  0.582  0.627  1.0
  O  O18  1  0.250  0.752  0.553  1.0
  O  O19  1  0.750  0.248  0.447  1.0
  O  O20  1  0.250  0.418  0.373  1.0
  O  O21  1  0.414  0.819  0.321  1.0
  O  O22  1  0.086  0.819  0.321  1.0
  O  O23  1  0.750  0.531  0.122  1.0
  O  O24  1  0.750  0.952  0.104  1.0
  O  O25  1  0.250  0.284  0.087  1.0
[/CIF]
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The structure described by Na3BaCPO7 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. Ba(1) is bonded to one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent Ba(1)O7 pentagonal bipyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one 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 three equivalent Ba(1)O7 pentagonal bipyramids and  an edgeedge with one Ba(1)O7 pentagonal bipyramid. 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 Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Na(2), one Ba(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 Ba(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 Ba(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(2), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa3PCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.647
_cell_length_b   5.390
_cell_length_c   9.707
_cell_angle_alpha   89.675
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.042
_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
  Ba  Ba0  1  0.250  0.240  0.625  1.0
  Ba  Ba1  1  0.750  0.760  0.375  1.0
  Na  Na2  1  0.750  0.244  0.918  1.0
  Na  Na3  1  0.977  0.763  0.754  1.0
  Na  Na4  1  0.523  0.763  0.754  1.0
  Na  Na5  1  0.477  0.237  0.246  1.0
  Na  Na6  1  0.023  0.237  0.246  1.0
  Na  Na7  1  0.250  0.756  0.082  1.0
  P  P8  1  0.750  0.295  0.607  1.0
  P  P9  1  0.250  0.705  0.393  1.0
  C  C10  1  0.250  0.266  0.953  1.0
  C  C11  1  0.750  0.734  0.047  1.0
  O  O12  1  0.750  0.716  0.913  1.0
  O  O13  1  0.250  0.048  0.896  1.0
  O  O14  1  0.250  0.469  0.878  1.0
  O  O15  1  0.914  0.181  0.679  1.0
  O  O16  1  0.586  0.181  0.679  1.0
  O  O17  1  0.750  0.582  0.627  1.0
  O  O18  1  0.250  0.752  0.553  1.0
  O  O19  1  0.750  0.248  0.447  1.0
  O  O20  1  0.250  0.418  0.373  1.0
  O  O21  1  0.414  0.819  0.321  1.0
  O  O22  1  0.086  0.819  0.321  1.0
  O  O23  1  0.750  0.531  0.122  1.0
  O  O24  1  0.750  0.952  0.104  1.0
  O  O25  1  0.250  0.284  0.087  1.0
[/CIF]
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