The material described by Na2DyCPO7 crystallizes in the monoclinic P2_1/m space group. 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(6) atom. Dy(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 distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(3)Na2DyC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(2)Na2DyC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Dy(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Na(1), one Dy(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Dy(1), and one P(1) atom to form distorted corner-sharing ONa2DyP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2DyPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.010
_cell_length_b   5.229
_cell_length_c   9.276
_cell_angle_alpha   89.128
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.972
_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  0.498  0.232  0.790  1.0
  Na  Na1  1  0.002  0.232  0.790  1.0
  Na  Na2  1  0.502  0.768  0.210  1.0
  Na  Na3  1  0.998  0.768  0.210  1.0
  Dy  Dy4  1  0.750  0.776  0.631  1.0
  Dy  Dy5  1  0.250  0.224  0.369  1.0
  P  P6  1  0.250  0.706  0.582  1.0
  P  P7  1  0.750  0.294  0.418  1.0
  C  C8  1  0.750  0.732  0.928  1.0
  C  C9  1  0.250  0.268  0.072  1.0
  O  O10  1  0.250  0.300  0.938  1.0
  O  O11  1  0.750  0.958  0.864  1.0
  O  O12  1  0.750  0.536  0.837  1.0
  O  O13  1  0.069  0.815  0.653  1.0
  O  O14  1  0.431  0.815  0.653  1.0
  O  O15  1  0.750  0.220  0.583  1.0
  O  O16  1  0.250  0.407  0.592  1.0
  O  O17  1  0.750  0.593  0.408  1.0
  O  O18  1  0.250  0.780  0.417  1.0
  O  O19  1  0.569  0.185  0.347  1.0
  O  O20  1  0.931  0.185  0.347  1.0
  O  O21  1  0.250  0.464  0.163  1.0
  O  O22  1  0.250  0.042  0.136  1.0
  O  O23  1  0.750  0.700  0.062  1.0
[/CIF]
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The material described by Na2DyCPO7 crystallizes in the monoclinic P2_1/m space group. 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(6) atom. Dy(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 distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(3)Na2DyC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Dy(1), and one C(1) atom to form distorted ONa2DyC trigonal pyramids that share corners with three equivalent O(6)Na2DyP tetrahedra and edges with two equivalent O(2)Na2DyC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Dy(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Na(1), one Dy(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Dy(1), and one P(1) atom to form distorted corner-sharing ONa2DyP tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2DyPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.010
_cell_length_b   5.229
_cell_length_c   9.276
_cell_angle_alpha   89.128
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.972
_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  0.498  0.232  0.790  1.0
  Na  Na1  1  0.002  0.232  0.790  1.0
  Na  Na2  1  0.502  0.768  0.210  1.0
  Na  Na3  1  0.998  0.768  0.210  1.0
  Dy  Dy4  1  0.750  0.776  0.631  1.0
  Dy  Dy5  1  0.250  0.224  0.369  1.0
  P  P6  1  0.250  0.706  0.582  1.0
  P  P7  1  0.750  0.294  0.418  1.0
  C  C8  1  0.750  0.732  0.928  1.0
  C  C9  1  0.250  0.268  0.072  1.0
  O  O10  1  0.250  0.300  0.938  1.0
  O  O11  1  0.750  0.958  0.864  1.0
  O  O12  1  0.750  0.536  0.837  1.0
  O  O13  1  0.069  0.815  0.653  1.0
  O  O14  1  0.431  0.815  0.653  1.0
  O  O15  1  0.750  0.220  0.583  1.0
  O  O16  1  0.250  0.407  0.592  1.0
  O  O17  1  0.750  0.593  0.408  1.0
  O  O18  1  0.250  0.780  0.417  1.0
  O  O19  1  0.569  0.185  0.347  1.0
  O  O20  1  0.931  0.185  0.347  1.0
  O  O21  1  0.250  0.464  0.163  1.0
  O  O22  1  0.250  0.042  0.136  1.0
  O  O23  1  0.750  0.700  0.062  1.0
[/CIF]
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