The crystal structure described by CaMgAsO4F crystallizes in the monoclinic Cc space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), 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 As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Mg(1), and one As(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 As(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one As(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_CaMgAsO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.662
_cell_length_b   5.662
_cell_length_c   7.207
_cell_angle_alpha   76.139
_cell_angle_beta   76.139
_cell_angle_gamma   106.192
_symmetry_Int_Tables_number   1
_cell_volume   203.430
_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  0.835  0.170  0.242  1.0
  Ca  Ca1  1  0.170  0.835  0.742  1.0
  Mg  Mg2  1  0.503  0.505  0.000  1.0
  Mg  Mg3  1  0.505  0.503  0.500  1.0
  As  As4  1  0.824  0.182  0.749  1.0
  As  As5  1  0.182  0.824  0.249  1.0
  O  O6  1  0.244  0.122  0.078  1.0
  O  O7  1  0.603  0.175  0.620  1.0
  O  O8  1  0.831  0.403  0.879  1.0
  O  O9  1  0.765  0.886  0.923  1.0
  O  O10  1  0.175  0.603  0.120  1.0
  O  O11  1  0.403  0.831  0.379  1.0
  O  O12  1  0.122  0.244  0.578  1.0
  O  O13  1  0.886  0.765  0.423  1.0
  F  F14  1  0.423  0.588  0.750  1.0
  F  F15  1  0.588  0.423  0.250  1.0
[/CIF]
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The crystal structure described by CaMgAsO4F crystallizes in the monoclinic Cc space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), 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 As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Mg(1), and one As(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 As(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one As(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_CaMgAsO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.662
_cell_length_b   5.662
_cell_length_c   7.207
_cell_angle_alpha   76.139
_cell_angle_beta   76.139
_cell_angle_gamma   106.192
_symmetry_Int_Tables_number   1
_cell_volume   203.430
_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  0.835  0.170  0.242  1.0
  Ca  Ca1  1  0.170  0.835  0.742  1.0
  Mg  Mg2  1  0.503  0.505  0.000  1.0
  Mg  Mg3  1  0.505  0.503  0.500  1.0
  As  As4  1  0.824  0.182  0.749  1.0
  As  As5  1  0.182  0.824  0.249  1.0
  O  O6  1  0.244  0.122  0.078  1.0
  O  O7  1  0.603  0.175  0.620  1.0
  O  O8  1  0.831  0.403  0.879  1.0
  O  O9  1  0.765  0.886  0.923  1.0
  O  O10  1  0.175  0.603  0.120  1.0
  O  O11  1  0.403  0.831  0.379  1.0
  O  O12  1  0.122  0.244  0.578  1.0
  O  O13  1  0.886  0.765  0.423  1.0
  F  F14  1  0.423  0.588  0.750  1.0
  F  F15  1  0.588  0.423  0.250  1.0
[/CIF]
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