The material described by Ba2Mn2CuZnF14 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. 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 50-62°. Cu(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. Zn(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Mn(1) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(1), and one Zn(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 Mn(1), and one Zn(1) atom. In the fifth F site, F(2) is bonded in a 4-coordinate 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 Cu(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ba2Mn2ZnCuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.437
_cell_length_b   7.437
_cell_length_c   14.819
_cell_angle_alpha   86.943
_cell_angle_beta   86.943
_cell_angle_gamma   42.311
_symmetry_Int_Tables_number   1
_cell_volume   550.815
_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  0.739  0.886  0.626  1.0
  Ba  Ba1  1  0.886  0.739  0.126  1.0
  Ba  Ba2  1  0.261  0.114  0.374  1.0
  Ba  Ba3  1  0.114  0.261  0.874  1.0
  Mn  Mn4  1  0.861  0.900  0.874  1.0
  Mn  Mn5  1  0.139  0.100  0.126  1.0
  Mn  Mn6  1  0.900  0.861  0.374  1.0
  Mn  Mn7  1  0.100  0.139  0.626  1.0
  Zn  Zn8  1  0.435  0.565  0.750  1.0
  Zn  Zn9  1  0.565  0.435  0.250  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  0.912  0.096  0.339  1.0
  F  F13  1  0.591  0.128  0.455  1.0
  F  F14  1  0.409  0.872  0.545  1.0
  F  F15  1  0.149  0.347  0.595  1.0
  F  F16  1  0.505  0.398  0.626  1.0
  F  F17  1  0.602  0.495  0.874  1.0
  F  F18  1  0.128  0.591  0.955  1.0
  F  F19  1  0.904  0.088  0.161  1.0
  F  F20  1  0.051  0.623  0.772  1.0
  F  F21  1  0.851  0.653  0.405  1.0
  F  F22  1  0.585  0.187  0.790  1.0
  F  F23  1  0.653  0.851  0.905  1.0
  F  F24  1  0.187  0.585  0.290  1.0
  F  F25  1  0.415  0.813  0.210  1.0
  F  F26  1  0.398  0.505  0.126  1.0
  F  F27  1  0.949  0.377  0.228  1.0
  F  F28  1  0.289  0.872  0.011  1.0
  F  F29  1  0.088  0.904  0.661  1.0
  F  F30  1  0.711  0.128  0.989  1.0
  F  F31  1  0.872  0.289  0.511  1.0
  F  F32  1  0.872  0.409  0.045  1.0
  F  F33  1  0.813  0.415  0.710  1.0
  F  F34  1  0.623  0.051  0.272  1.0
  F  F35  1  0.128  0.711  0.489  1.0
  F  F36  1  0.495  0.602  0.374  1.0
  F  F37  1  0.096  0.912  0.839  1.0
  F  F38  1  0.377  0.949  0.728  1.0
  F  F39  1  0.347  0.149  0.095  1.0
[/CIF]
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The material described by Ba2Mn2CuZnF14 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. 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 50-62°. Cu(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. Zn(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Mn(1) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(1), and one Zn(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 Mn(1), and one Zn(1) atom. In the fifth F site, F(2) is bonded in a 4-coordinate 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 Cu(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ba2Mn2ZnCuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.437
_cell_length_b   7.437
_cell_length_c   14.819
_cell_angle_alpha   86.943
_cell_angle_beta   86.943
_cell_angle_gamma   42.311
_symmetry_Int_Tables_number   1
_cell_volume   550.815
_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  0.739  0.886  0.626  1.0
  Ba  Ba1  1  0.886  0.739  0.126  1.0
  Ba  Ba2  1  0.261  0.114  0.374  1.0
  Ba  Ba3  1  0.114  0.261  0.874  1.0
  Mn  Mn4  1  0.861  0.900  0.874  1.0
  Mn  Mn5  1  0.139  0.100  0.126  1.0
  Mn  Mn6  1  0.900  0.861  0.374  1.0
  Mn  Mn7  1  0.100  0.139  0.626  1.0
  Zn  Zn8  1  0.435  0.565  0.750  1.0
  Zn  Zn9  1  0.565  0.435  0.250  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  0.912  0.096  0.339  1.0
  F  F13  1  0.591  0.128  0.455  1.0
  F  F14  1  0.409  0.872  0.545  1.0
  F  F15  1  0.149  0.347  0.595  1.0
  F  F16  1  0.505  0.398  0.626  1.0
  F  F17  1  0.602  0.495  0.874  1.0
  F  F18  1  0.128  0.591  0.955  1.0
  F  F19  1  0.904  0.088  0.161  1.0
  F  F20  1  0.051  0.623  0.772  1.0
  F  F21  1  0.851  0.653  0.405  1.0
  F  F22  1  0.585  0.187  0.790  1.0
  F  F23  1  0.653  0.851  0.905  1.0
  F  F24  1  0.187  0.585  0.290  1.0
  F  F25  1  0.415  0.813  0.210  1.0
  F  F26  1  0.398  0.505  0.126  1.0
  F  F27  1  0.949  0.377  0.228  1.0
  F  F28  1  0.289  0.872  0.011  1.0
  F  F29  1  0.088  0.904  0.661  1.0
  F  F30  1  0.711  0.128  0.989  1.0
  F  F31  1  0.872  0.289  0.511  1.0
  F  F32  1  0.872  0.409  0.045  1.0
  F  F33  1  0.813  0.415  0.710  1.0
  F  F34  1  0.623  0.051  0.272  1.0
  F  F35  1  0.128  0.711  0.489  1.0
  F  F36  1  0.495  0.602  0.374  1.0
  F  F37  1  0.096  0.912  0.839  1.0
  F  F38  1  0.377  0.949  0.728  1.0
  F  F39  1  0.347  0.149  0.095  1.0
[/CIF]
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