The material structure described by Na2BaMgP2O8 crystallizes in the trigonal P-3 space group. Na(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 85°. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent P(1)O4 tetrahedra, edges with six equivalent Na(1)O4 trigonal pyramids, and faces with two equivalent Mg(1)O6 octahedra. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Na(1)O4 trigonal pyramids, and faces with two equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent Na(1)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ba(1), one Mg(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Na(1), three equivalent Ba(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.373
_cell_length_b   5.373
_cell_length_c   7.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.063
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.667  0.333  0.179  1.0
  Na  Na2  1  0.333  0.667  0.821  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.333  0.667  0.257  1.0
  P  P5  1  0.667  0.333  0.743  1.0
  O  O6  1  0.642  0.771  0.179  1.0
  O  O7  1  0.229  0.871  0.179  1.0
  O  O8  1  0.129  0.358  0.179  1.0
  O  O9  1  0.333  0.667  0.476  1.0
  O  O10  1  0.667  0.333  0.524  1.0
  O  O11  1  0.871  0.642  0.821  1.0
  O  O12  1  0.771  0.129  0.821  1.0
  O  O13  1  0.358  0.229  0.821  1.0
[/CIF]
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The material structure described by Na2BaMgP2O8 crystallizes in the trigonal P-3 space group. Na(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 85°. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent P(1)O4 tetrahedra, edges with six equivalent Na(1)O4 trigonal pyramids, and faces with two equivalent Mg(1)O6 octahedra. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Na(1)O4 trigonal pyramids, and faces with two equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent Na(1)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ba(1), one Mg(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Na(1), three equivalent Ba(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.373
_cell_length_b   5.373
_cell_length_c   7.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.063
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.667  0.333  0.179  1.0
  Na  Na2  1  0.333  0.667  0.821  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.333  0.667  0.257  1.0
  P  P5  1  0.667  0.333  0.743  1.0
  O  O6  1  0.642  0.771  0.179  1.0
  O  O7  1  0.229  0.871  0.179  1.0
  O  O8  1  0.129  0.358  0.179  1.0
  O  O9  1  0.333  0.667  0.476  1.0
  O  O10  1  0.667  0.333  0.524  1.0
  O  O11  1  0.871  0.642  0.821  1.0
  O  O12  1  0.771  0.129  0.821  1.0
  O  O13  1  0.358  0.229  0.821  1.0
[/CIF]
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