The material described by Ba2CaV2MnF14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(5), one F(7), two equivalent F(3), two equivalent F(4), two equivalent F(6), and three equivalent F(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(4), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form VF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are seven inequivalent F sites. In the first F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Mn(1) atom. In the second F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one V(1) atom. In the third F site, F(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Mn(1) atom. In the fourth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one V(1) atom. In the fifth F site, F(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one V(1) atom. In the sixth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one V(1), and one Mn(1) atom. In the seventh F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Ba2CaMnV2F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.386
_cell_length_b   7.386
_cell_length_c   14.995
_cell_angle_alpha   88.349
_cell_angle_beta   88.349
_cell_angle_gamma   42.835
_symmetry_Int_Tables_number   1
_cell_volume   555.821
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.650  0.734  0.879  1.0
  Ba  Ba1  1  0.350  0.266  0.121  1.0
  Ba  Ba2  1  0.266  0.350  0.621  1.0
  Ba  Ba3  1  0.734  0.650  0.379  1.0
  Ca  Ca4  1  0.944  0.056  0.750  1.0
  Ca  Ca5  1  0.056  0.944  0.250  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  V  V8  1  0.622  0.619  0.624  1.0
  V  V9  1  0.378  0.381  0.376  1.0
  V  V10  1  0.381  0.378  0.876  1.0
  V  V11  1  0.619  0.622  0.124  1.0
  F  F12  1  0.403  0.769  0.515  1.0
  F  F13  1  0.597  0.231  0.485  1.0
  F  F14  1  0.231  0.597  0.985  1.0
  F  F15  1  0.769  0.403  0.015  1.0
  F  F16  1  0.700  0.805  0.587  1.0
  F  F17  1  0.300  0.195  0.413  1.0
  F  F18  1  0.195  0.300  0.913  1.0
  F  F19  1  0.805  0.700  0.087  1.0
  F  F20  1  0.668  0.076  0.952  1.0
  F  F21  1  0.332  0.924  0.048  1.0
  F  F22  1  0.924  0.332  0.548  1.0
  F  F23  1  0.076  0.668  0.452  1.0
  F  F24  1  0.559  0.120  0.776  1.0
  F  F25  1  0.441  0.880  0.224  1.0
  F  F26  1  0.880  0.441  0.724  1.0
  F  F27  1  0.120  0.559  0.276  1.0
  F  F28  1  0.850  0.036  0.123  1.0
  F  F29  1  0.150  0.964  0.877  1.0
  F  F30  1  0.964  0.150  0.377  1.0
  F  F31  1  0.036  0.850  0.623  1.0
  F  F32  1  0.347  0.905  0.703  1.0
  F  F33  1  0.653  0.095  0.297  1.0
  F  F34  1  0.095  0.653  0.797  1.0
  F  F35  1  0.905  0.347  0.203  1.0
  F  F36  1  0.585  0.395  0.657  1.0
  F  F37  1  0.415  0.605  0.343  1.0
  F  F38  1  0.605  0.415  0.843  1.0
  F  F39  1  0.395  0.585  0.157  1.0
[/CIF]
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The material described by Ba2CaV2MnF14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(5), one F(7), two equivalent F(3), two equivalent F(4), two equivalent F(6), and three equivalent F(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(4), two equivalent F(5), two equivalent F(6), and two equivalent F(7) atoms. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form VF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are seven inequivalent F sites. In the first F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Mn(1) atom. In the second F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one V(1) atom. In the third F site, F(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Mn(1) atom. In the fourth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one V(1) atom. In the fifth F site, F(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one V(1) atom. In the sixth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one V(1), and one Mn(1) atom. In the seventh F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Ba2CaMnV2F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.386
_cell_length_b   7.386
_cell_length_c   14.995
_cell_angle_alpha   88.349
_cell_angle_beta   88.349
_cell_angle_gamma   42.835
_symmetry_Int_Tables_number   1
_cell_volume   555.821
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.650  0.734  0.879  1.0
  Ba  Ba1  1  0.350  0.266  0.121  1.0
  Ba  Ba2  1  0.266  0.350  0.621  1.0
  Ba  Ba3  1  0.734  0.650  0.379  1.0
  Ca  Ca4  1  0.944  0.056  0.750  1.0
  Ca  Ca5  1  0.056  0.944  0.250  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  V  V8  1  0.622  0.619  0.624  1.0
  V  V9  1  0.378  0.381  0.376  1.0
  V  V10  1  0.381  0.378  0.876  1.0
  V  V11  1  0.619  0.622  0.124  1.0
  F  F12  1  0.403  0.769  0.515  1.0
  F  F13  1  0.597  0.231  0.485  1.0
  F  F14  1  0.231  0.597  0.985  1.0
  F  F15  1  0.769  0.403  0.015  1.0
  F  F16  1  0.700  0.805  0.587  1.0
  F  F17  1  0.300  0.195  0.413  1.0
  F  F18  1  0.195  0.300  0.913  1.0
  F  F19  1  0.805  0.700  0.087  1.0
  F  F20  1  0.668  0.076  0.952  1.0
  F  F21  1  0.332  0.924  0.048  1.0
  F  F22  1  0.924  0.332  0.548  1.0
  F  F23  1  0.076  0.668  0.452  1.0
  F  F24  1  0.559  0.120  0.776  1.0
  F  F25  1  0.441  0.880  0.224  1.0
  F  F26  1  0.880  0.441  0.724  1.0
  F  F27  1  0.120  0.559  0.276  1.0
  F  F28  1  0.850  0.036  0.123  1.0
  F  F29  1  0.150  0.964  0.877  1.0
  F  F30  1  0.964  0.150  0.377  1.0
  F  F31  1  0.036  0.850  0.623  1.0
  F  F32  1  0.347  0.905  0.703  1.0
  F  F33  1  0.653  0.095  0.297  1.0
  F  F34  1  0.095  0.653  0.797  1.0
  F  F35  1  0.905  0.347  0.203  1.0
  F  F36  1  0.585  0.395  0.657  1.0
  F  F37  1  0.415  0.605  0.343  1.0
  F  F38  1  0.605  0.415  0.843  1.0
  F  F39  1  0.395  0.585  0.157  1.0
[/CIF]
.