The compound described by Na3MnCAsO7 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(6) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. 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 Mn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one C(1) atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Na(2), one Mn(1), and one As(1) atom to form distorted corner-sharing ONa2MnAs tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Mn(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Mn(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Na3MnAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   7.025
_cell_length_c   9.232
_cell_angle_alpha   89.991
_cell_angle_beta   89.776
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   342.710
_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
  As  As0  1  0.300  0.750  0.587  1.0
  As  As1  1  0.700  0.250  0.413  1.0
  C  C2  1  0.268  0.250  0.943  1.0
  C  C3  1  0.732  0.750  0.057  1.0
  Mn  Mn4  1  0.221  0.250  0.648  1.0
  Mn  Mn5  1  0.778  0.750  0.352  1.0
  Na  Na6  1  0.241  0.750  0.920  1.0
  Na  Na7  1  0.759  0.250  0.080  1.0
  Na  Na8  1  0.754  0.997  0.746  1.0
  Na  Na9  1  0.754  0.503  0.746  1.0
  Na  Na10  1  0.246  0.497  0.254  1.0
  Na  Na11  1  0.246  0.003  0.254  1.0
  O  O12  1  0.709  0.750  0.917  1.0
  O  O13  1  0.291  0.250  0.083  1.0
  O  O14  1  0.044  0.250  0.883  1.0
  O  O15  1  0.956  0.750  0.117  1.0
  O  O16  1  0.468  0.250  0.859  1.0
  O  O17  1  0.532  0.750  0.141  1.0
  O  O18  1  0.626  0.750  0.567  1.0
  O  O19  1  0.374  0.250  0.433  1.0
  O  O20  1  0.827  0.250  0.584  1.0
  O  O21  1  0.173  0.750  0.416  1.0
  O  O22  1  0.215  0.944  0.692  1.0
  O  O23  1  0.215  0.556  0.692  1.0
  O  O24  1  0.785  0.444  0.308  1.0
  O  O25  1  0.785  0.056  0.308  1.0
[/CIF]
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The compound described by Na3MnCAsO7 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(6) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. 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 Mn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one C(1) atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Na(2), one Mn(1), and one As(1) atom to form distorted corner-sharing ONa2MnAs tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Mn(1), and one As(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Mn(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Na3MnAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   7.025
_cell_length_c   9.232
_cell_angle_alpha   89.991
_cell_angle_beta   89.776
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   342.710
_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
  As  As0  1  0.300  0.750  0.587  1.0
  As  As1  1  0.700  0.250  0.413  1.0
  C  C2  1  0.268  0.250  0.943  1.0
  C  C3  1  0.732  0.750  0.057  1.0
  Mn  Mn4  1  0.221  0.250  0.648  1.0
  Mn  Mn5  1  0.778  0.750  0.352  1.0
  Na  Na6  1  0.241  0.750  0.920  1.0
  Na  Na7  1  0.759  0.250  0.080  1.0
  Na  Na8  1  0.754  0.997  0.746  1.0
  Na  Na9  1  0.754  0.503  0.746  1.0
  Na  Na10  1  0.246  0.497  0.254  1.0
  Na  Na11  1  0.246  0.003  0.254  1.0
  O  O12  1  0.709  0.750  0.917  1.0
  O  O13  1  0.291  0.250  0.083  1.0
  O  O14  1  0.044  0.250  0.883  1.0
  O  O15  1  0.956  0.750  0.117  1.0
  O  O16  1  0.468  0.250  0.859  1.0
  O  O17  1  0.532  0.750  0.141  1.0
  O  O18  1  0.626  0.750  0.567  1.0
  O  O19  1  0.374  0.250  0.433  1.0
  O  O20  1  0.827  0.250  0.584  1.0
  O  O21  1  0.173  0.750  0.416  1.0
  O  O22  1  0.215  0.944  0.692  1.0
  O  O23  1  0.215  0.556  0.692  1.0
  O  O24  1  0.785  0.444  0.308  1.0
  O  O25  1  0.785  0.056  0.308  1.0
[/CIF]
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