The material structure described by CaMgPO4F crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(1), four equivalent O(2), and one F(1) atom. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMgPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.500
_cell_length_c   7.054
_cell_angle_alpha   76.794
_cell_angle_beta   76.794
_cell_angle_gamma   106.168
_symmetry_Int_Tables_number   1
_cell_volume   189.557
_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
  Ca  Ca0  1  0.663  0.337  0.750  1.0
  Ca  Ca1  1  0.337  0.663  0.250  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.321  0.679  0.750  1.0
  P  P5  1  0.679  0.321  0.250  1.0
  O  O6  1  0.598  0.741  0.593  1.0
  O  O7  1  0.402  0.259  0.407  1.0
  O  O8  1  0.259  0.402  0.907  1.0
  O  O9  1  0.741  0.598  0.093  1.0
  O  O10  1  0.327  0.888  0.868  1.0
  O  O11  1  0.673  0.112  0.132  1.0
  O  O12  1  0.112  0.673  0.632  1.0
  O  O13  1  0.888  0.327  0.368  1.0
  F  F14  1  0.917  0.083  0.750  1.0
  F  F15  1  0.083  0.917  0.250  1.0
[/CIF]
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The material structure described by CaMgPO4F crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(1), four equivalent O(2), and one F(1) atom. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one P(1) atom. F(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMgPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.500
_cell_length_c   7.054
_cell_angle_alpha   76.794
_cell_angle_beta   76.794
_cell_angle_gamma   106.168
_symmetry_Int_Tables_number   1
_cell_volume   189.557
_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
  Ca  Ca0  1  0.663  0.337  0.750  1.0
  Ca  Ca1  1  0.337  0.663  0.250  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.321  0.679  0.750  1.0
  P  P5  1  0.679  0.321  0.250  1.0
  O  O6  1  0.598  0.741  0.593  1.0
  O  O7  1  0.402  0.259  0.407  1.0
  O  O8  1  0.259  0.402  0.907  1.0
  O  O9  1  0.741  0.598  0.093  1.0
  O  O10  1  0.327  0.888  0.868  1.0
  O  O11  1  0.673  0.112  0.132  1.0
  O  O12  1  0.112  0.673  0.632  1.0
  O  O13  1  0.888  0.327  0.368  1.0
  F  F14  1  0.917  0.083  0.750  1.0
  F  F15  1  0.083  0.917  0.250  1.0
[/CIF]
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