The material described by (Mg(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure consists of two ammonia atoms inside a Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgP3NO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.682
_cell_length_b   6.682
_cell_length_c   9.968
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   385.438
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.725  0.109  0.250  1.0
  P  P3  1  0.891  0.617  0.250  1.0
  P  P4  1  0.725  0.617  0.750  1.0
  P  P5  1  0.383  0.275  0.250  1.0
  P  P6  1  0.891  0.275  0.750  1.0
  P  P7  1  0.383  0.109  0.750  1.0
  N  N8  1  0.333  0.667  0.000  1.0
  N  N9  1  0.333  0.667  0.500  1.0
  O  O10  1  0.256  0.250  0.122  1.0
  O  O11  1  0.750  0.006  0.122  1.0
  O  O12  1  0.256  0.250  0.378  1.0
  O  O13  1  0.256  0.006  0.622  1.0
  O  O14  1  0.994  0.744  0.122  1.0
  O  O15  1  0.750  0.006  0.378  1.0
  O  O16  1  0.750  0.744  0.622  1.0
  O  O17  1  0.256  0.006  0.878  1.0
  O  O18  1  0.994  0.744  0.378  1.0
  O  O19  1  0.750  0.744  0.878  1.0
  O  O20  1  0.994  0.250  0.622  1.0
  O  O21  1  0.994  0.250  0.878  1.0
  O  O22  1  0.478  0.095  0.250  1.0
  O  O23  1  0.905  0.383  0.250  1.0
  O  O24  1  0.478  0.383  0.750  1.0
  O  O25  1  0.617  0.522  0.250  1.0
  O  O26  1  0.905  0.522  0.750  1.0
  O  O27  1  0.617  0.095  0.750  1.0
[/CIF]
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The material described by (Mg(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure consists of two ammonia atoms inside a Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgP3NO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.682
_cell_length_b   6.682
_cell_length_c   9.968
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   385.438
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.725  0.109  0.250  1.0
  P  P3  1  0.891  0.617  0.250  1.0
  P  P4  1  0.725  0.617  0.750  1.0
  P  P5  1  0.383  0.275  0.250  1.0
  P  P6  1  0.891  0.275  0.750  1.0
  P  P7  1  0.383  0.109  0.750  1.0
  N  N8  1  0.333  0.667  0.000  1.0
  N  N9  1  0.333  0.667  0.500  1.0
  O  O10  1  0.256  0.250  0.122  1.0
  O  O11  1  0.750  0.006  0.122  1.0
  O  O12  1  0.256  0.250  0.378  1.0
  O  O13  1  0.256  0.006  0.622  1.0
  O  O14  1  0.994  0.744  0.122  1.0
  O  O15  1  0.750  0.006  0.378  1.0
  O  O16  1  0.750  0.744  0.622  1.0
  O  O17  1  0.256  0.006  0.878  1.0
  O  O18  1  0.994  0.744  0.378  1.0
  O  O19  1  0.750  0.744  0.878  1.0
  O  O20  1  0.994  0.250  0.622  1.0
  O  O21  1  0.994  0.250  0.878  1.0
  O  O22  1  0.478  0.095  0.250  1.0
  O  O23  1  0.905  0.383  0.250  1.0
  O  O24  1  0.478  0.383  0.750  1.0
  O  O25  1  0.617  0.522  0.250  1.0
  O  O26  1  0.905  0.522  0.750  1.0
  O  O27  1  0.617  0.095  0.750  1.0
[/CIF]
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