The crystal structure described by MgCo2P2(O4F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one O(6), one O(7), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Co site, Co(2) is bonded to one O(3), one O(4), one O(6), one O(7), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(1)O4F2 octahedra, and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(1)O4F2 octahedra, and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_MgCo2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.154
_cell_length_c   7.346
_cell_angle_alpha   107.911
_cell_angle_beta   110.986
_cell_angle_gamma   92.011
_symmetry_Int_Tables_number   1
_cell_volume   178.550
_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
  Mg  Mg0  1  0.998  0.501  0.498  1.0
  Co  Co1  1  0.998  0.001  0.997  1.0
  Co  Co2  1  0.498  0.502  0.496  1.0
  P  P3  1  0.407  0.114  0.754  1.0
  P  P4  1  0.589  0.890  0.240  1.0
  O  O5  1  0.277  0.837  0.136  1.0
  O  O6  1  0.733  0.843  0.092  1.0
  O  O7  1  0.683  0.192  0.403  1.0
  O  O8  1  0.668  0.686  0.364  1.0
  O  O9  1  0.262  0.160  0.901  1.0
  O  O10  1  0.312  0.813  0.590  1.0
  O  O11  1  0.329  0.320  0.631  1.0
  O  O12  1  0.719  0.164  0.858  1.0
  F  F13  1  0.127  0.356  0.264  1.0
  F  F14  1  0.867  0.645  0.730  1.0
[/CIF]
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The crystal structure described by MgCo2P2(O4F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one O(6), one O(7), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(5), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Co site, Co(2) is bonded to one O(3), one O(4), one O(6), one O(7), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(1)O4F2 octahedra, and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(1)O4F2 octahedra, and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_MgCo2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.154
_cell_length_c   7.346
_cell_angle_alpha   107.911
_cell_angle_beta   110.986
_cell_angle_gamma   92.011
_symmetry_Int_Tables_number   1
_cell_volume   178.550
_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
  Mg  Mg0  1  0.998  0.501  0.498  1.0
  Co  Co1  1  0.998  0.001  0.997  1.0
  Co  Co2  1  0.498  0.502  0.496  1.0
  P  P3  1  0.407  0.114  0.754  1.0
  P  P4  1  0.589  0.890  0.240  1.0
  O  O5  1  0.277  0.837  0.136  1.0
  O  O6  1  0.733  0.843  0.092  1.0
  O  O7  1  0.683  0.192  0.403  1.0
  O  O8  1  0.668  0.686  0.364  1.0
  O  O9  1  0.262  0.160  0.901  1.0
  O  O10  1  0.312  0.813  0.590  1.0
  O  O11  1  0.329  0.320  0.631  1.0
  O  O12  1  0.719  0.164  0.858  1.0
  F  F13  1  0.127  0.356  0.264  1.0
  F  F14  1  0.867  0.645  0.730  1.0
[/CIF]
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