The material described by CaMn6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(3), one F(1), one F(4), one F(6), and one F(7) atom to form CaO2F4 octahedra that share corners with two equivalent Mn(6)OF4 square pyramids, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. 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 three equivalent Mn(6)OF4 square pyramids,  an edgeedge with one Mn(3)O2F4 octahedra, and  an edgeedge with one Mn(2)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(6)OF4 square pyramids,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, and edges with two equivalent Ca(1)O2F4 octahedra. 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  a cornercorner with one Mn(6)OF4 square pyramid,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and edges with two equivalent Ca(1)O2F4 octahedra. 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(6), and one F(8) atom. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(4), one F(1), one F(2), one F(6), and one F(7) atom. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(5), one F(7), and one F(8) atom to form distorted MnOF4 square pyramids that share  a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Ca(1)O2F4 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, and corners with three equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent F(6)CaMn3 tetrahedra and  an edgeedge with one F(1)CaMn3 trigonal pyramid. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Mn(2), and one Mn(3) 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 to one Ca(1), one Mn(3), one Mn(4), and one Mn(5) atom to form distorted FCaMn3 trigonal pyramids that share  a cornercorner with one F(6)CaMn3 tetrahedra,  an edgeedge with one F(6)CaMn3 tetrahedra, and  an edgeedge with one O(1)CaMn3 trigonal pyramid. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Mn(1) and one Mn(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded to one Ca(1), one Mn(2), one Mn(4), and one Mn(5) atom to form distorted FCaMn3 tetrahedra that share  a cornercorner with one F(1)CaMn3 trigonal pyramid, corners with three equivalent O(1)CaMn3 trigonal pyramids, and  an edgeedge with one F(1)CaMn3 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Ca(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), 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   5.531
_cell_length_b   7.966
_cell_length_c   6.172
_cell_angle_alpha   98.332
_cell_angle_beta   83.232
_cell_angle_gamma   93.673
_symmetry_Int_Tables_number   1
_cell_volume   266.896
_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  0.986  0.504  0.011  1.0
  Mn  Mn1  1  0.510  0.005  0.511  1.0
  Mn  Mn2  1  0.526  0.689  0.153  1.0
  Mn  Mn3  1  0.505  0.326  0.837  1.0
  Mn  Mn4  1  0.900  0.721  0.615  1.0
  Mn  Mn5  1  0.119  0.304  0.415  1.0
  Mn  Mn6  1  0.016  0.980  0.029  1.0
  O  O7  1  0.846  0.753  0.953  1.0
  O  O8  1  0.646  0.792  0.447  1.0
  O  O9  1  0.598  0.433  0.103  1.0
  O  O10  1  0.374  0.225  0.571  1.0
  F  F11  1  0.859  0.424  0.665  1.0
  F  F12  1  0.837  0.105  0.343  1.0
  F  F13  1  0.667  0.107  0.819  1.0
  F  F14  1  0.352  0.545  0.822  1.0
  F  F15  1  0.317  0.920  0.206  1.0
  F  F16  1  0.122  0.568  0.347  1.0
  F  F17  1  0.151  0.244  0.051  1.0
  F  F18  1  0.197  0.914  0.685  1.0
[/CIF]
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The material described by CaMn6(OF2)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(3), one F(1), one F(4), one F(6), and one F(7) atom to form CaO2F4 octahedra that share corners with two equivalent Mn(6)OF4 square pyramids, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. 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 three equivalent Mn(6)OF4 square pyramids,  an edgeedge with one Mn(3)O2F4 octahedra, and  an edgeedge with one Mn(2)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(6)OF4 square pyramids,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, and edges with two equivalent Ca(1)O2F4 octahedra. 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  a cornercorner with one Mn(6)OF4 square pyramid,  an edgeedge with one Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and edges with two equivalent Ca(1)O2F4 octahedra. 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(6), and one F(8) atom. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(4), one F(1), one F(2), one F(6), and one F(7) atom. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(5), one F(7), and one F(8) atom to form distorted MnOF4 square pyramids that share  a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Ca(1)O2F4 octahedra, corners with two equivalent Mn(2)O3F3 octahedra, and corners with three equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent F(6)CaMn3 tetrahedra and  an edgeedge with one F(1)CaMn3 trigonal pyramid. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Mn(2), and one Mn(3) 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 to one Ca(1), one Mn(3), one Mn(4), and one Mn(5) atom to form distorted FCaMn3 trigonal pyramids that share  a cornercorner with one F(6)CaMn3 tetrahedra,  an edgeedge with one F(6)CaMn3 tetrahedra, and  an edgeedge with one O(1)CaMn3 trigonal pyramid. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Mn(1) and one Mn(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded to one Ca(1), one Mn(2), one Mn(4), and one Mn(5) atom to form distorted FCaMn3 tetrahedra that share  a cornercorner with one F(1)CaMn3 trigonal pyramid, corners with three equivalent O(1)CaMn3 trigonal pyramids, and  an edgeedge with one F(1)CaMn3 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Ca(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), 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   5.531
_cell_length_b   7.966
_cell_length_c   6.172
_cell_angle_alpha   98.332
_cell_angle_beta   83.232
_cell_angle_gamma   93.673
_symmetry_Int_Tables_number   1
_cell_volume   266.896
_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  0.986  0.504  0.011  1.0
  Mn  Mn1  1  0.510  0.005  0.511  1.0
  Mn  Mn2  1  0.526  0.689  0.153  1.0
  Mn  Mn3  1  0.505  0.326  0.837  1.0
  Mn  Mn4  1  0.900  0.721  0.615  1.0
  Mn  Mn5  1  0.119  0.304  0.415  1.0
  Mn  Mn6  1  0.016  0.980  0.029  1.0
  O  O7  1  0.846  0.753  0.953  1.0
  O  O8  1  0.646  0.792  0.447  1.0
  O  O9  1  0.598  0.433  0.103  1.0
  O  O10  1  0.374  0.225  0.571  1.0
  F  F11  1  0.859  0.424  0.665  1.0
  F  F12  1  0.837  0.105  0.343  1.0
  F  F13  1  0.667  0.107  0.819  1.0
  F  F14  1  0.352  0.545  0.822  1.0
  F  F15  1  0.317  0.920  0.206  1.0
  F  F16  1  0.122  0.568  0.347  1.0
  F  F17  1  0.151  0.244  0.051  1.0
  F  F18  1  0.197  0.914  0.685  1.0
[/CIF]
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