The compound described by Ba2CaMn2CuF14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(2), two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form MnF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. Cu(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms to form distorted CuF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are seven inequivalent F sites. In the first F site, F(5) is bonded to two equivalent Ba(1), one Ca(1), and one Mn(1) atom to form distorted corner-sharing FBa2CaMn trigonal pyramids. In the second F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Mn(1) atom. In the third F site, F(7) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(1), and one Cu(1) atom. In the fourth F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Mn(1) atom. In the fifth F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Mn(1), and one Cu(1) atom. In the sixth F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mn(1) atom. In the seventh F site, F(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CaMn2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.450
_cell_length_c   15.103
_cell_angle_alpha   86.757
_cell_angle_beta   86.757
_cell_angle_gamma   43.173
_symmetry_Int_Tables_number   1
_cell_volume   572.453
_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  0.743  0.881  0.625  1.0
  Ba  Ba1  1  0.881  0.743  0.125  1.0
  Ba  Ba2  1  0.257  0.119  0.375  1.0
  Ba  Ba3  1  0.119  0.257  0.875  1.0
  Ca  Ca4  1  0.419  0.581  0.750  1.0
  Ca  Ca5  1  0.581  0.419  0.250  1.0
  Mn  Mn6  1  0.854  0.900  0.877  1.0
  Mn  Mn7  1  0.146  0.100  0.123  1.0
  Mn  Mn8  1  0.900  0.854  0.377  1.0
  Mn  Mn9  1  0.100  0.146  0.623  1.0
  Cu  Cu10  1  0.500  0.500  0.000  1.0
  Cu  Cu11  1  0.500  0.500  0.500  1.0
  F  F12  1  0.935  0.075  0.344  1.0
  F  F13  1  0.601  0.117  0.453  1.0
  F  F14  1  0.399  0.883  0.547  1.0
  F  F15  1  0.157  0.349  0.596  1.0
  F  F16  1  0.509  0.383  0.618  1.0
  F  F17  1  0.617  0.491  0.882  1.0
  F  F18  1  0.117  0.601  0.953  1.0
  F  F19  1  0.925  0.065  0.156  1.0
  F  F20  1  0.057  0.622  0.772  1.0
  F  F21  1  0.843  0.651  0.404  1.0
  F  F22  1  0.594  0.165  0.792  1.0
  F  F23  1  0.651  0.843  0.904  1.0
  F  F24  1  0.165  0.594  0.292  1.0
  F  F25  1  0.406  0.835  0.208  1.0
  F  F26  1  0.383  0.509  0.118  1.0
  F  F27  1  0.943  0.378  0.228  1.0
  F  F28  1  0.304  0.866  0.011  1.0
  F  F29  1  0.065  0.925  0.656  1.0
  F  F30  1  0.696  0.134  0.989  1.0
  F  F31  1  0.866  0.304  0.511  1.0
  F  F32  1  0.883  0.399  0.047  1.0
  F  F33  1  0.835  0.406  0.708  1.0
  F  F34  1  0.622  0.057  0.272  1.0
  F  F35  1  0.134  0.696  0.489  1.0
  F  F36  1  0.491  0.617  0.382  1.0
  F  F37  1  0.075  0.935  0.844  1.0
  F  F38  1  0.378  0.943  0.728  1.0
  F  F39  1  0.349  0.157  0.096  1.0
[/CIF]
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The compound described by Ba2CaMn2CuF14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(2), two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form MnF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. Cu(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms to form distorted CuF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are seven inequivalent F sites. In the first F site, F(5) is bonded to two equivalent Ba(1), one Ca(1), and one Mn(1) atom to form distorted corner-sharing FBa2CaMn trigonal pyramids. In the second F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Mn(1) atom. In the third F site, F(7) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(1), and one Cu(1) atom. In the fourth F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Mn(1) atom. In the fifth F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Mn(1), and one Cu(1) atom. In the sixth F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mn(1) atom. In the seventh F site, F(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CaMn2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.450
_cell_length_c   15.103
_cell_angle_alpha   86.757
_cell_angle_beta   86.757
_cell_angle_gamma   43.173
_symmetry_Int_Tables_number   1
_cell_volume   572.453
_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  0.743  0.881  0.625  1.0
  Ba  Ba1  1  0.881  0.743  0.125  1.0
  Ba  Ba2  1  0.257  0.119  0.375  1.0
  Ba  Ba3  1  0.119  0.257  0.875  1.0
  Ca  Ca4  1  0.419  0.581  0.750  1.0
  Ca  Ca5  1  0.581  0.419  0.250  1.0
  Mn  Mn6  1  0.854  0.900  0.877  1.0
  Mn  Mn7  1  0.146  0.100  0.123  1.0
  Mn  Mn8  1  0.900  0.854  0.377  1.0
  Mn  Mn9  1  0.100  0.146  0.623  1.0
  Cu  Cu10  1  0.500  0.500  0.000  1.0
  Cu  Cu11  1  0.500  0.500  0.500  1.0
  F  F12  1  0.935  0.075  0.344  1.0
  F  F13  1  0.601  0.117  0.453  1.0
  F  F14  1  0.399  0.883  0.547  1.0
  F  F15  1  0.157  0.349  0.596  1.0
  F  F16  1  0.509  0.383  0.618  1.0
  F  F17  1  0.617  0.491  0.882  1.0
  F  F18  1  0.117  0.601  0.953  1.0
  F  F19  1  0.925  0.065  0.156  1.0
  F  F20  1  0.057  0.622  0.772  1.0
  F  F21  1  0.843  0.651  0.404  1.0
  F  F22  1  0.594  0.165  0.792  1.0
  F  F23  1  0.651  0.843  0.904  1.0
  F  F24  1  0.165  0.594  0.292  1.0
  F  F25  1  0.406  0.835  0.208  1.0
  F  F26  1  0.383  0.509  0.118  1.0
  F  F27  1  0.943  0.378  0.228  1.0
  F  F28  1  0.304  0.866  0.011  1.0
  F  F29  1  0.065  0.925  0.656  1.0
  F  F30  1  0.696  0.134  0.989  1.0
  F  F31  1  0.866  0.304  0.511  1.0
  F  F32  1  0.883  0.399  0.047  1.0
  F  F33  1  0.835  0.406  0.708  1.0
  F  F34  1  0.622  0.057  0.272  1.0
  F  F35  1  0.134  0.696  0.489  1.0
  F  F36  1  0.491  0.617  0.382  1.0
  F  F37  1  0.075  0.935  0.844  1.0
  F  F38  1  0.378  0.943  0.728  1.0
  F  F39  1  0.349  0.157  0.096  1.0
[/CIF]
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