The material described by CaMn6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(2), one F(2), one F(5), one F(6), and one F(8) atom to form distorted CaO2F4 octahedra that share  a cornercorner with one Mn(6)OF5 octahedra, corners with two equivalent Mn(5)O2F4 octahedra,  a cornercorner with one Mn(2)O3F2 trigonal bipyramid, edges with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F2 trigonal bipyramid, and  a faceface with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(5)O2F4 octahedra, corners with four equivalent Mn(6)OF5 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, edges with two equivalent Ca(1)O2F4 octahedra, and  an edgeedge with one Mn(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(4), and one F(5) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Ca(1)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra, corners with two equivalent Mn(6)OF5 octahedra,  an edgeedge with one Ca(1)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-89°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(6)OF5 octahedra, corners with four equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-54°. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(4), and one F(6) atom. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Ca(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(3)O2F4 octahedra,  a cornercorner with one Mn(2)O3F2 trigonal bipyramid, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-54°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form distorted MnOF5 octahedra that share  a cornercorner with one Ca(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(2)O3F2 trigonal bipyramids,  an edgeedge with one Mn(5)O2F4 octahedra, and  a faceface with one Ca(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Ca(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Ca(1), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mn(1), and one Mn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   8.191
_cell_length_c   6.003
_cell_angle_alpha   96.528
_cell_angle_beta   97.029
_cell_angle_gamma   84.104
_symmetry_Int_Tables_number   1
_cell_volume   257.241
_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
  Ca  Ca0  1  0.050  0.814  0.347  1.0
  Mn  Mn1  1  0.514  0.020  0.488  1.0
  Mn  Mn2  1  0.593  0.660  0.139  1.0
  Mn  Mn3  1  0.478  0.332  0.829  1.0
  Mn  Mn4  1  0.886  0.630  0.712  1.0
  Mn  Mn5  1  0.992  0.318  0.322  1.0
  Mn  Mn6  1  0.023  0.001  0.942  1.0
  O  O7  1  0.856  0.781  0.993  1.0
  O  O8  1  0.675  0.784  0.468  1.0
  O  O9  1  0.693  0.414  0.096  1.0
  O  O10  1  0.309  0.233  0.535  1.0
  F  F11  1  0.763  0.402  0.616  1.0
  F  F12  1  0.842  0.081  0.314  1.0
  F  F13  1  0.684  0.107  0.799  1.0
  F  F14  1  0.296  0.564  0.869  1.0
  F  F15  1  0.338  0.923  0.175  1.0
  F  F16  1  0.104  0.555  0.419  1.0
  F  F17  1  0.187  0.231  0.023  1.0
  F  F18  1  0.231  0.922  0.673  1.0
[/CIF]
.
The material described by CaMn6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(2), one F(2), one F(5), one F(6), and one F(8) atom to form distorted CaO2F4 octahedra that share  a cornercorner with one Mn(6)OF5 octahedra, corners with two equivalent Mn(5)O2F4 octahedra,  a cornercorner with one Mn(2)O3F2 trigonal bipyramid, edges with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F2 trigonal bipyramid, and  a faceface with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(5)O2F4 octahedra, corners with four equivalent Mn(6)OF5 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, edges with two equivalent Ca(1)O2F4 octahedra, and  an edgeedge with one Mn(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(4), and one F(5) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Ca(1)O2F4 octahedra,  a cornercorner with one Mn(5)O2F4 octahedra, corners with two equivalent Mn(6)OF5 octahedra,  an edgeedge with one Ca(1)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 29-89°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(6)OF5 octahedra, corners with four equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-54°. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(4), and one F(6) atom. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Ca(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(3)O2F4 octahedra,  a cornercorner with one Mn(2)O3F2 trigonal bipyramid, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 35-54°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form distorted MnOF5 octahedra that share  a cornercorner with one Ca(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(2)O3F2 trigonal bipyramids,  an edgeedge with one Mn(5)O2F4 octahedra, and  a faceface with one Ca(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Ca(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Ca(1), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Mn(1), and one Mn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   8.191
_cell_length_c   6.003
_cell_angle_alpha   96.528
_cell_angle_beta   97.029
_cell_angle_gamma   84.104
_symmetry_Int_Tables_number   1
_cell_volume   257.241
_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
  Ca  Ca0  1  0.050  0.814  0.347  1.0
  Mn  Mn1  1  0.514  0.020  0.488  1.0
  Mn  Mn2  1  0.593  0.660  0.139  1.0
  Mn  Mn3  1  0.478  0.332  0.829  1.0
  Mn  Mn4  1  0.886  0.630  0.712  1.0
  Mn  Mn5  1  0.992  0.318  0.322  1.0
  Mn  Mn6  1  0.023  0.001  0.942  1.0
  O  O7  1  0.856  0.781  0.993  1.0
  O  O8  1  0.675  0.784  0.468  1.0
  O  O9  1  0.693  0.414  0.096  1.0
  O  O10  1  0.309  0.233  0.535  1.0
  F  F11  1  0.763  0.402  0.616  1.0
  F  F12  1  0.842  0.081  0.314  1.0
  F  F13  1  0.684  0.107  0.799  1.0
  F  F14  1  0.296  0.564  0.869  1.0
  F  F15  1  0.338  0.923  0.175  1.0
  F  F16  1  0.104  0.555  0.419  1.0
  F  F17  1  0.187  0.231  0.023  1.0
  F  F18  1  0.231  0.922  0.673  1.0
[/CIF]
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