The compound described by MgCo6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), one F(3), and one F(4) atom to form distorted MgO2F2 tetrahedra that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Co(2)O3F3 octahedra, corners with two equivalent Co(1)O3F3 octahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 5-66°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(6), one F(1), one F(3), and one F(4) atom to form distorted CoO3F3 octahedra that share corners with three equivalent Co(5)O4F square pyramids, corners with two equivalent Mg(1)O2F2 tetrahedra,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Mg(1)O2F2 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(7), one F(2), one F(3), and one F(5) atom to form CoO3F3 octahedra that share  a cornercorner with one Mg(1)O2F2 tetrahedra,  an edgeedge with one Co(3)O2F4 octahedra, and  an edgeedge with one Co(1)O3F3 octahedra. In the third Co site, Co(3) is bonded to one O(4), one O(5), one F(1), one F(2), one F(4), and one F(5) atom to form CoO2F4 octahedra that share corners with three equivalent Co(5)O4F square pyramids,  a cornercorner with one Mg(1)O2F2 tetrahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(2)O3F3 octahedra. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. In the fifth Co site, Co(5) is bonded to one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form distorted CoO4F square pyramids that share corners with three equivalent Co(3)O2F4 octahedra, corners with three equivalent Co(1)O3F3 octahedra, and  an edgeedge with one Mg(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 39-53°. In the sixth Co site, Co(6) is bonded in a distorted square co-planar geometry to one O(2), one O(4), one O(5), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(5) atom to form a mixture of distorted corner and face-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(5) atom to form a mixture of distorted corner and face-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(5) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Co(2) and one Co(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Co(2) and one Co(3) atom. is represented by the CIF card [CIF]
data_MgCo6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.139
_cell_length_c   8.843
_cell_angle_alpha   91.228
_cell_angle_beta   88.834
_cell_angle_gamma   105.818
_symmetry_Int_Tables_number   1
_cell_volume   224.390
_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  0.703  0.304  0.015  1.0
  Co  Co1  1  0.047  0.955  1.000  1.0
  Co  Co2  1  0.014  0.986  0.336  1.0
  Co  Co3  1  0.004  0.997  0.661  1.0
  Co  Co4  1  0.407  0.593  0.178  1.0
  Co  Co5  1  0.457  0.544  0.825  1.0
  Co  Co6  1  0.507  0.493  0.498  1.0
  O  O7  1  0.189  0.808  0.172  1.0
  O  O8  1  0.301  0.309  0.337  1.0
  O  O9  1  0.313  0.309  0.996  1.0
  O  O10  1  0.302  0.304  0.663  1.0
  O  O11  1  0.696  0.698  0.663  1.0
  O  O12  1  0.692  0.691  0.996  1.0
  O  O13  1  0.690  0.699  0.337  1.0
  F  F14  1  0.201  0.799  0.820  1.0
  F  F15  1  0.174  0.826  0.500  1.0
  F  F16  1  0.842  0.158  0.174  1.0
  F  F17  1  0.837  0.166  0.838  1.0
  F  F18  1  0.833  0.166  0.505  1.0
[/CIF]
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The compound described by MgCo6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), one F(3), and one F(4) atom to form distorted MgO2F2 tetrahedra that share  a cornercorner with one Co(3)O2F4 octahedra,  a cornercorner with one Co(2)O3F3 octahedra, corners with two equivalent Co(1)O3F3 octahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 5-66°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(6), one F(1), one F(3), and one F(4) atom to form distorted CoO3F3 octahedra that share corners with three equivalent Co(5)O4F square pyramids, corners with two equivalent Mg(1)O2F2 tetrahedra,  an edgeedge with one Co(3)O2F4 octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Mg(1)O2F2 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(7), one F(2), one F(3), and one F(5) atom to form CoO3F3 octahedra that share  a cornercorner with one Mg(1)O2F2 tetrahedra,  an edgeedge with one Co(3)O2F4 octahedra, and  an edgeedge with one Co(1)O3F3 octahedra. In the third Co site, Co(3) is bonded to one O(4), one O(5), one F(1), one F(2), one F(4), and one F(5) atom to form CoO2F4 octahedra that share corners with three equivalent Co(5)O4F square pyramids,  a cornercorner with one Mg(1)O2F2 tetrahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(2)O3F3 octahedra. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. In the fifth Co site, Co(5) is bonded to one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form distorted CoO4F square pyramids that share corners with three equivalent Co(3)O2F4 octahedra, corners with three equivalent Co(1)O3F3 octahedra, and  an edgeedge with one Mg(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 39-53°. In the sixth Co site, Co(6) is bonded in a distorted square co-planar geometry to one O(2), one O(4), one O(5), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(5) atom to form a mixture of distorted corner and face-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(5) atom to form a mixture of distorted corner and face-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(5) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Co(2) and one Co(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Co(2) and one Co(3) atom. is represented by the CIF card [CIF]
data_MgCo6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.139
_cell_length_c   8.843
_cell_angle_alpha   91.228
_cell_angle_beta   88.834
_cell_angle_gamma   105.818
_symmetry_Int_Tables_number   1
_cell_volume   224.390
_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  0.703  0.304  0.015  1.0
  Co  Co1  1  0.047  0.955  1.000  1.0
  Co  Co2  1  0.014  0.986  0.336  1.0
  Co  Co3  1  0.004  0.997  0.661  1.0
  Co  Co4  1  0.407  0.593  0.178  1.0
  Co  Co5  1  0.457  0.544  0.825  1.0
  Co  Co6  1  0.507  0.493  0.498  1.0
  O  O7  1  0.189  0.808  0.172  1.0
  O  O8  1  0.301  0.309  0.337  1.0
  O  O9  1  0.313  0.309  0.996  1.0
  O  O10  1  0.302  0.304  0.663  1.0
  O  O11  1  0.696  0.698  0.663  1.0
  O  O12  1  0.692  0.691  0.996  1.0
  O  O13  1  0.690  0.699  0.337  1.0
  F  F14  1  0.201  0.799  0.820  1.0
  F  F15  1  0.174  0.826  0.500  1.0
  F  F16  1  0.842  0.158  0.174  1.0
  F  F17  1  0.837  0.166  0.838  1.0
  F  F18  1  0.833  0.166  0.505  1.0
[/CIF]
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