The crystal structure described by MgMn2P2(O4F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. P(1) 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 Mn(1)O4F2 octahedra, and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(2), and one P(1) atom. F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_MgMn2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.147
_cell_length_c   7.330
_cell_angle_alpha   106.760
_cell_angle_beta   109.508
_cell_angle_gamma   91.422
_symmetry_Int_Tables_number   1
_cell_volume   183.177
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.407  0.104  0.755  1.0
  P  P4  1  0.593  0.896  0.245  1.0
  O  O5  1  0.291  0.840  0.148  1.0
  O  O6  1  0.747  0.850  0.101  1.0
  O  O7  1  0.684  0.195  0.401  1.0
  O  O8  1  0.677  0.691  0.371  1.0
  O  O9  1  0.253  0.150  0.899  1.0
  O  O10  1  0.316  0.805  0.599  1.0
  O  O11  1  0.323  0.309  0.629  1.0
  O  O12  1  0.709  0.160  0.852  1.0
  F  F13  1  0.116  0.363  0.267  1.0
  F  F14  1  0.884  0.637  0.733  1.0
[/CIF]
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The crystal structure described by MgMn2P2(O4F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 53°. P(1) 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 Mn(1)O4F2 octahedra, and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(2), and one P(1) atom. F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_MgMn2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.147
_cell_length_c   7.330
_cell_angle_alpha   106.760
_cell_angle_beta   109.508
_cell_angle_gamma   91.422
_symmetry_Int_Tables_number   1
_cell_volume   183.177
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.407  0.104  0.755  1.0
  P  P4  1  0.593  0.896  0.245  1.0
  O  O5  1  0.291  0.840  0.148  1.0
  O  O6  1  0.747  0.850  0.101  1.0
  O  O7  1  0.684  0.195  0.401  1.0
  O  O8  1  0.677  0.691  0.371  1.0
  O  O9  1  0.253  0.150  0.899  1.0
  O  O10  1  0.316  0.805  0.599  1.0
  O  O11  1  0.323  0.309  0.629  1.0
  O  O12  1  0.709  0.160  0.852  1.0
  F  F13  1  0.116  0.363  0.267  1.0
  F  F14  1  0.884  0.637  0.733  1.0
[/CIF]
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