The material described by CaMn8(OF)8 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), two equivalent O(7), one F(3), one F(6), and one F(7) atom. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(6), one O(8), one F(1), one F(2), and one F(8) atom to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(8), one F(1), one F(4), and one F(6) atom to form MnO3F3 octahedra that share corners with four equivalent Mn(6)O3F3 octahedra,  a cornercorner with one Mn(3)O3F tetrahedra, corners with four equivalent Mn(7)O3F2 trigonal bipyramids, and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(7), and one F(3) atom to form distorted MnO3F tetrahedra that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Mn(4)O3F3 octahedra, and corners with two equivalent Mn(7)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(5), one F(5), one F(7), and one F(8) atom to form MnO3F3 octahedra that share corners with four equivalent Mn(8)O3F3 octahedra,  a cornercorner with one Mn(3)O3F tetrahedra, and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(2), one O(5), one O(7), one F(3), one F(5), and one F(7) atom. In the sixth Mn site, Mn(6) is bonded to one O(4), one O(6), one O(8), one F(1), one F(2), and one F(4) atom to form MnO3F3 octahedra that share corners with four equivalent Mn(1)O3F3 octahedra, corners with four equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(8)O3F3 octahedra, and  an edgeedge with one Mn(7)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-53°. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(4), one O(7), one F(4), and one F(6) atom to form MnO3F2 trigonal bipyramids that share corners with four equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O3F tetrahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. In the eighth Mn site, Mn(8) is bonded to one O(3), one O(5), one O(6), one F(2), one F(5), and one F(8) atom to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Mn(2), one Mn(3), and one Mn(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(6), and one Mn(7) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(8) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(6), and one Mn(8) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mn(3), one Mn(5), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(6), and one Mn(8) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ca(1), one Mn(3), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(6), and one Mn(7) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(4), one Mn(5), and one Mn(8) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(2), and one Mn(7) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(4), and one Mn(5) 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(8) atom. is represented by the CIF card [CIF]
data_CaMn8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.802
_cell_length_b   4.845
_cell_length_c   13.010
_cell_angle_alpha   89.950
_cell_angle_beta   90.306
_cell_angle_gamma   90.906
_symmetry_Int_Tables_number   1
_cell_volume   302.646
_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  0.537  0.076  0.497  1.0
  Mn  Mn1  1  0.992  0.970  0.998  1.0
  Mn  Mn2  1  0.049  0.036  0.236  1.0
  Mn  Mn3  1  0.029  0.689  0.493  1.0
  Mn  Mn4  1  0.043  0.029  0.757  1.0
  Mn  Mn5  1  0.466  0.540  0.648  1.0
  Mn  Mn6  1  0.551  0.469  0.114  1.0
  Mn  Mn7  1  0.485  0.543  0.344  1.0
  Mn  Mn8  1  0.479  0.532  0.881  1.0
  O  O9  1  0.226  0.838  0.362  1.0
  O  O10  1  0.215  0.834  0.624  1.0
  O  O11  1  0.196  0.823  0.883  1.0
  O  O12  1  0.332  0.331  0.233  1.0
  O  O13  1  0.289  0.363  0.761  1.0
  O  O14  1  0.702  0.672  0.998  1.0
  O  O15  1  0.613  0.616  0.495  1.0
  O  O16  1  0.832  0.172  0.118  1.0
  F  F17  1  0.253  0.783  0.120  1.0
  F  F18  1  0.289  0.277  0.999  1.0
  F  F19  1  0.148  0.293  0.506  1.0
  F  F20  1  0.760  0.723  0.241  1.0
  F  F21  1  0.721  0.739  0.755  1.0
  F  F22  1  0.765  0.234  0.355  1.0
  F  F23  1  0.734  0.227  0.644  1.0
  F  F24  1  0.778  0.219  0.874  1.0
[/CIF]
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The material described by CaMn8(OF)8 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), two equivalent O(7), one F(3), one F(6), and one F(7) atom. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(6), one O(8), one F(1), one F(2), and one F(8) atom to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(8), one F(1), one F(4), and one F(6) atom to form MnO3F3 octahedra that share corners with four equivalent Mn(6)O3F3 octahedra,  a cornercorner with one Mn(3)O3F tetrahedra, corners with four equivalent Mn(7)O3F2 trigonal bipyramids, and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(7), and one F(3) atom to form distorted MnO3F tetrahedra that share  a cornercorner with one Mn(2)O3F3 octahedra,  a cornercorner with one Mn(4)O3F3 octahedra, and corners with two equivalent Mn(7)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(5), one F(5), one F(7), and one F(8) atom to form MnO3F3 octahedra that share corners with four equivalent Mn(8)O3F3 octahedra,  a cornercorner with one Mn(3)O3F tetrahedra, and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(2), one O(5), one O(7), one F(3), one F(5), and one F(7) atom. In the sixth Mn site, Mn(6) is bonded to one O(4), one O(6), one O(8), one F(1), one F(2), and one F(4) atom to form MnO3F3 octahedra that share corners with four equivalent Mn(1)O3F3 octahedra, corners with four equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(8)O3F3 octahedra, and  an edgeedge with one Mn(7)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-53°. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(4), one O(7), one F(4), and one F(6) atom to form MnO3F2 trigonal bipyramids that share corners with four equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(3)O3F tetrahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. In the eighth Mn site, Mn(8) is bonded to one O(3), one O(5), one O(6), one F(2), one F(5), and one F(8) atom to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Mn(2), one Mn(3), and one Mn(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(6), and one Mn(7) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(8) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(6), and one Mn(8) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mn(3), one Mn(5), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(6), and one Mn(8) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ca(1), one Mn(3), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(6), and one Mn(7) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(4), one Mn(5), and one Mn(8) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(2), and one Mn(7) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(4), and one Mn(5) 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(8) atom. is represented by the CIF card [CIF]
data_CaMn8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.802
_cell_length_b   4.845
_cell_length_c   13.010
_cell_angle_alpha   89.950
_cell_angle_beta   90.306
_cell_angle_gamma   90.906
_symmetry_Int_Tables_number   1
_cell_volume   302.646
_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  0.537  0.076  0.497  1.0
  Mn  Mn1  1  0.992  0.970  0.998  1.0
  Mn  Mn2  1  0.049  0.036  0.236  1.0
  Mn  Mn3  1  0.029  0.689  0.493  1.0
  Mn  Mn4  1  0.043  0.029  0.757  1.0
  Mn  Mn5  1  0.466  0.540  0.648  1.0
  Mn  Mn6  1  0.551  0.469  0.114  1.0
  Mn  Mn7  1  0.485  0.543  0.344  1.0
  Mn  Mn8  1  0.479  0.532  0.881  1.0
  O  O9  1  0.226  0.838  0.362  1.0
  O  O10  1  0.215  0.834  0.624  1.0
  O  O11  1  0.196  0.823  0.883  1.0
  O  O12  1  0.332  0.331  0.233  1.0
  O  O13  1  0.289  0.363  0.761  1.0
  O  O14  1  0.702  0.672  0.998  1.0
  O  O15  1  0.613  0.616  0.495  1.0
  O  O16  1  0.832  0.172  0.118  1.0
  F  F17  1  0.253  0.783  0.120  1.0
  F  F18  1  0.289  0.277  0.999  1.0
  F  F19  1  0.148  0.293  0.506  1.0
  F  F20  1  0.760  0.723  0.241  1.0
  F  F21  1  0.721  0.739  0.755  1.0
  F  F22  1  0.765  0.234  0.355  1.0
  F  F23  1  0.734  0.227  0.644  1.0
  F  F24  1  0.778  0.219  0.874  1.0
[/CIF]
.