The material described by Na3MgCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, and faces with two equivalent Na(3)O6 octahedra. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted MgO5 trigonal bipyramids that share corners with four equivalent Na(3)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-83°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, and corners with three equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-69°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Mg(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mg(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Mg(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(3), and one P(1) atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Mg(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3MgPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   5.303
_cell_length_c   9.020
_cell_angle_alpha   89.711
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.994
_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  0.512  0.999  0.005  1.0
  Na  Na1  1  0.810  0.547  0.167  1.0
  Na  Na2  1  0.514  0.499  0.489  1.0
  Na  Na3  1  0.014  0.501  0.511  1.0
  Na  Na4  1  0.310  0.453  0.833  1.0
  Na  Na5  1  0.012  0.001  0.995  1.0
  Mg  Mg6  1  0.256  0.984  0.294  1.0
  Mg  Mg7  1  0.756  0.016  0.706  1.0
  P  P8  1  0.760  0.022  0.347  1.0
  P  P9  1  0.260  0.978  0.653  1.0
  C  C10  1  0.259  0.510  0.153  1.0
  C  C11  1  0.759  0.490  0.847  1.0
  O  O12  1  0.259  0.680  0.048  1.0
  O  O13  1  0.250  0.269  0.118  1.0
  O  O14  1  0.945  0.926  0.254  1.0
  O  O15  1  0.565  0.957  0.256  1.0
  O  O16  1  0.265  0.578  0.290  1.0
  O  O17  1  0.777  0.309  0.370  1.0
  O  O18  1  0.753  0.880  0.499  1.0
  O  O19  1  0.253  0.120  0.501  1.0
  O  O20  1  0.277  0.691  0.630  1.0
  O  O21  1  0.765  0.422  0.710  1.0
  O  O22  1  0.065  0.043  0.744  1.0
  O  O23  1  0.445  0.074  0.746  1.0
  O  O24  1  0.750  0.731  0.882  1.0
  O  O25  1  0.759  0.320  0.952  1.0
[/CIF]
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The material described by Na3MgCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted NaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, and faces with two equivalent Na(3)O6 octahedra. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted MgO5 trigonal bipyramids that share corners with four equivalent Na(3)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-83°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, and corners with three equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-69°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Mg(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mg(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Mg(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(3), and one P(1) atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Mg(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3MgPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   5.303
_cell_length_c   9.020
_cell_angle_alpha   89.711
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.994
_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  0.512  0.999  0.005  1.0
  Na  Na1  1  0.810  0.547  0.167  1.0
  Na  Na2  1  0.514  0.499  0.489  1.0
  Na  Na3  1  0.014  0.501  0.511  1.0
  Na  Na4  1  0.310  0.453  0.833  1.0
  Na  Na5  1  0.012  0.001  0.995  1.0
  Mg  Mg6  1  0.256  0.984  0.294  1.0
  Mg  Mg7  1  0.756  0.016  0.706  1.0
  P  P8  1  0.760  0.022  0.347  1.0
  P  P9  1  0.260  0.978  0.653  1.0
  C  C10  1  0.259  0.510  0.153  1.0
  C  C11  1  0.759  0.490  0.847  1.0
  O  O12  1  0.259  0.680  0.048  1.0
  O  O13  1  0.250  0.269  0.118  1.0
  O  O14  1  0.945  0.926  0.254  1.0
  O  O15  1  0.565  0.957  0.256  1.0
  O  O16  1  0.265  0.578  0.290  1.0
  O  O17  1  0.777  0.309  0.370  1.0
  O  O18  1  0.753  0.880  0.499  1.0
  O  O19  1  0.253  0.120  0.501  1.0
  O  O20  1  0.277  0.691  0.630  1.0
  O  O21  1  0.765  0.422  0.710  1.0
  O  O22  1  0.065  0.043  0.744  1.0
  O  O23  1  0.445  0.074  0.746  1.0
  O  O24  1  0.750  0.731  0.882  1.0
  O  O25  1  0.759  0.320  0.952  1.0
[/CIF]
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