The compound described by Ba2CaCuCr2F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(2), one F(3), one F(6), two equivalent F(4), two equivalent F(5), two equivalent F(7), and three equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form CrF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Cu(1) is bonded to two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with four equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cr(1), and one Cu(1) atom. In the second F site, F(6) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the third F site, F(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cr(1) atom. In the fourth F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cr(1) atom. In the fifth F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Cr(1) atom. In the sixth F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(1), and one Cu(1) atom. In the seventh F site, F(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CaCr2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.394
_cell_length_b   7.394
_cell_length_c   14.725
_cell_angle_alpha   88.566
_cell_angle_beta   88.566
_cell_angle_gamma   42.271
_symmetry_Int_Tables_number   1
_cell_volume   541.362
_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  0.748  0.870  0.620  1.0
  Ba  Ba1  1  0.870  0.748  0.120  1.0
  Ba  Ba2  1  0.252  0.130  0.380  1.0
  Ba  Ba3  1  0.130  0.252  0.880  1.0
  Ca  Ca4  1  0.578  0.422  0.250  1.0
  Ca  Ca5  1  0.422  0.578  0.750  1.0
  Cr  Cr6  1  0.898  0.860  0.376  1.0
  Cr  Cr7  1  0.860  0.898  0.876  1.0
  Cr  Cr8  1  0.102  0.140  0.624  1.0
  Cr  Cr9  1  0.140  0.102  0.124  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  0.329  0.176  0.092  1.0
  F  F13  1  0.671  0.824  0.908  1.0
  F  F14  1  0.060  0.921  0.656  1.0
  F  F15  1  0.079  0.940  0.844  1.0
  F  F16  1  0.124  0.705  0.481  1.0
  F  F17  1  0.827  0.421  0.706  1.0
  F  F18  1  0.579  0.173  0.794  1.0
  F  F19  1  0.176  0.329  0.592  1.0
  F  F20  1  0.921  0.060  0.156  1.0
  F  F21  1  0.599  0.137  0.454  1.0
  F  F22  1  0.137  0.599  0.954  1.0
  F  F23  1  0.508  0.383  0.616  1.0
  F  F24  1  0.940  0.079  0.344  1.0
  F  F25  1  0.421  0.827  0.206  1.0
  F  F26  1  0.962  0.356  0.222  1.0
  F  F27  1  0.824  0.671  0.408  1.0
  F  F28  1  0.705  0.124  0.981  1.0
  F  F29  1  0.863  0.401  0.046  1.0
  F  F30  1  0.644  0.038  0.278  1.0
  F  F31  1  0.356  0.962  0.722  1.0
  F  F32  1  0.617  0.492  0.884  1.0
  F  F33  1  0.383  0.508  0.116  1.0
  F  F34  1  0.401  0.863  0.546  1.0
  F  F35  1  0.876  0.295  0.519  1.0
  F  F36  1  0.295  0.876  0.019  1.0
  F  F37  1  0.038  0.644  0.778  1.0
  F  F38  1  0.173  0.579  0.294  1.0
  F  F39  1  0.492  0.617  0.384  1.0
[/CIF]
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The compound described by Ba2CaCuCr2F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(2), one F(3), one F(6), two equivalent F(4), two equivalent F(5), two equivalent F(7), and three equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form CrF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Cu(1) is bonded to two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with four equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cr(1), and one Cu(1) atom. In the second F site, F(6) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the third F site, F(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cr(1) atom. In the fourth F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cr(1) atom. In the fifth F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Cr(1) atom. In the sixth F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(1), and one Cu(1) atom. In the seventh F site, F(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CaCr2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.394
_cell_length_b   7.394
_cell_length_c   14.725
_cell_angle_alpha   88.566
_cell_angle_beta   88.566
_cell_angle_gamma   42.271
_symmetry_Int_Tables_number   1
_cell_volume   541.362
_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  0.748  0.870  0.620  1.0
  Ba  Ba1  1  0.870  0.748  0.120  1.0
  Ba  Ba2  1  0.252  0.130  0.380  1.0
  Ba  Ba3  1  0.130  0.252  0.880  1.0
  Ca  Ca4  1  0.578  0.422  0.250  1.0
  Ca  Ca5  1  0.422  0.578  0.750  1.0
  Cr  Cr6  1  0.898  0.860  0.376  1.0
  Cr  Cr7  1  0.860  0.898  0.876  1.0
  Cr  Cr8  1  0.102  0.140  0.624  1.0
  Cr  Cr9  1  0.140  0.102  0.124  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  0.329  0.176  0.092  1.0
  F  F13  1  0.671  0.824  0.908  1.0
  F  F14  1  0.060  0.921  0.656  1.0
  F  F15  1  0.079  0.940  0.844  1.0
  F  F16  1  0.124  0.705  0.481  1.0
  F  F17  1  0.827  0.421  0.706  1.0
  F  F18  1  0.579  0.173  0.794  1.0
  F  F19  1  0.176  0.329  0.592  1.0
  F  F20  1  0.921  0.060  0.156  1.0
  F  F21  1  0.599  0.137  0.454  1.0
  F  F22  1  0.137  0.599  0.954  1.0
  F  F23  1  0.508  0.383  0.616  1.0
  F  F24  1  0.940  0.079  0.344  1.0
  F  F25  1  0.421  0.827  0.206  1.0
  F  F26  1  0.962  0.356  0.222  1.0
  F  F27  1  0.824  0.671  0.408  1.0
  F  F28  1  0.705  0.124  0.981  1.0
  F  F29  1  0.863  0.401  0.046  1.0
  F  F30  1  0.644  0.038  0.278  1.0
  F  F31  1  0.356  0.962  0.722  1.0
  F  F32  1  0.617  0.492  0.884  1.0
  F  F33  1  0.383  0.508  0.116  1.0
  F  F34  1  0.401  0.863  0.546  1.0
  F  F35  1  0.876  0.295  0.519  1.0
  F  F36  1  0.295  0.876  0.019  1.0
  F  F37  1  0.038  0.644  0.778  1.0
  F  F38  1  0.173  0.579  0.294  1.0
  F  F39  1  0.492  0.617  0.384  1.0
[/CIF]
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