The structure described by NaMnP2O7 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Mn(1) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(1), one Mn(1), and one P(2) atom. is represented by the CIF card [CIF]
data_NaMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   6.784
_cell_length_c   6.418
_cell_angle_alpha   97.616
_cell_angle_beta   113.703
_cell_angle_gamma   87.705
_symmetry_Int_Tables_number   1
_cell_volume   262.920
_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  0.179  0.864  0.718  1.0
  Na  Na1  1  0.821  0.136  0.282  1.0
  Mn  Mn2  1  0.219  0.347  0.098  1.0
  Mn  Mn3  1  0.781  0.653  0.902  1.0
  P  P4  1  0.236  0.871  0.219  1.0
  P  P5  1  0.764  0.129  0.781  1.0
  P  P6  1  0.350  0.380  0.650  1.0
  P  P7  1  0.650  0.620  0.350  1.0
  O  O8  1  0.470  0.584  0.753  1.0
  O  O9  1  0.530  0.416  0.247  1.0
  O  O10  1  0.234  0.318  0.794  1.0
  O  O11  1  0.766  0.682  0.206  1.0
  O  O12  1  0.525  0.218  0.636  1.0
  O  O13  1  0.475  0.782  0.364  1.0
  O  O14  1  0.139  0.944  0.385  1.0
  O  O15  1  0.861  0.056  0.615  1.0
  O  O16  1  0.110  0.683  0.045  1.0
  O  O17  1  0.890  0.317  0.955  1.0
  O  O18  1  0.275  0.027  0.087  1.0
  O  O19  1  0.725  0.973  0.913  1.0
  O  O20  1  0.186  0.385  0.399  1.0
  O  O21  1  0.814  0.615  0.601  1.0
[/CIF]
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The structure described by NaMnP2O7 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Mn(1) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-49°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(1), one Mn(1), and one P(2) atom. is represented by the CIF card [CIF]
data_NaMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   6.784
_cell_length_c   6.418
_cell_angle_alpha   97.616
_cell_angle_beta   113.703
_cell_angle_gamma   87.705
_symmetry_Int_Tables_number   1
_cell_volume   262.920
_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  0.179  0.864  0.718  1.0
  Na  Na1  1  0.821  0.136  0.282  1.0
  Mn  Mn2  1  0.219  0.347  0.098  1.0
  Mn  Mn3  1  0.781  0.653  0.902  1.0
  P  P4  1  0.236  0.871  0.219  1.0
  P  P5  1  0.764  0.129  0.781  1.0
  P  P6  1  0.350  0.380  0.650  1.0
  P  P7  1  0.650  0.620  0.350  1.0
  O  O8  1  0.470  0.584  0.753  1.0
  O  O9  1  0.530  0.416  0.247  1.0
  O  O10  1  0.234  0.318  0.794  1.0
  O  O11  1  0.766  0.682  0.206  1.0
  O  O12  1  0.525  0.218  0.636  1.0
  O  O13  1  0.475  0.782  0.364  1.0
  O  O14  1  0.139  0.944  0.385  1.0
  O  O15  1  0.861  0.056  0.615  1.0
  O  O16  1  0.110  0.683  0.045  1.0
  O  O17  1  0.890  0.317  0.955  1.0
  O  O18  1  0.275  0.027  0.087  1.0
  O  O19  1  0.725  0.973  0.913  1.0
  O  O20  1  0.186  0.385  0.399  1.0
  O  O21  1  0.814  0.615  0.601  1.0
[/CIF]
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