The compound described by Ba2CaMo2CuF14 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(11), one F(18), one F(2), one F(24), one F(27), one F(3), one F(5), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(13), one F(15), one F(16), one F(19), one F(21), one F(23), one F(7), one F(8), and two equivalent F(28) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(1), one F(14), one F(16), one F(2), one F(20), one F(23), one F(25), one F(3), and two equivalent F(10) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one F(17), one F(21), one F(22), one F(26), one F(27), one F(6), one F(7), one F(9), and two equivalent F(12) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one F(11), one F(18), one F(22), one F(26), one F(27), one F(5), one F(6), and one F(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one F(1), one F(13), one F(14), one F(15), one F(16), one F(23), one F(25), and one F(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in an octahedral geometry to one F(11), one F(12), one F(19), one F(26), one F(7), and one F(9) atom. In the second Mo site, Mo(2) is bonded in an octahedral geometry to one F(14), one F(16), one F(17), one F(21), one F(28), and one F(8) atom. In the third Mo site, Mo(3) is bonded in an octahedral geometry to one F(1), one F(10), one F(13), one F(2), one F(23), and one F(24) atom. In the fourth Mo site, Mo(4) is bonded in an octahedral geometry to one F(18), one F(20), one F(22), one F(27), one F(3), and one F(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one F(15), one F(17), one F(19), one F(21), one F(6), and one F(7) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one F(2), one F(20), one F(24), one F(25), one F(3), and one F(5) atom. There are twenty-eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(3), one Ca(2), and one Mo(3) atom. In the second F site, F(2) is bonded to one Ba(1), one Ba(3), one Mo(3), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the third F site, F(3) is bonded to one Ba(1), one Ba(3), one Mo(4), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Mo(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ca(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded to one Ba(2), one Ba(4), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(2), and one Mo(2) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ca(1), and one Mo(1) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to two equivalent Ba(3) and one Mo(3) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to two equivalent Ba(4) and one Mo(1) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ca(2), and one Mo(3) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3), one Ca(2), and one Mo(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(2), and one Cu(1) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(2), and one Mo(2) atom. In the seventeenth F site, F(17) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Mo(2), and one Cu(1) atom. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Mo(4) atom. In the nineteenth F site, F(19) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Mo(1), and one Cu(1) atom. In the twentieth F site, F(20) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Mo(4), and one Cu(2) atom. In the twenty-first F site, F(21) is bonded to one Ba(2), one Ba(4), one Mo(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the twenty-second F site, F(22) is bonded in a 3-coordinate geometry to one Ba(4), one Ca(1), and one Mo(4) atom. In the twenty-third F site, F(23) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(2), and one Mo(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mo(3), and one Cu(2) atom. In the twenty-fifth F site, F(25) is bonded in a distorted trigonal planar geometry to one Ba(3), one Ca(2), and one Cu(2) atom. In the twenty-sixth F site, F(26) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ca(1), and one Mo(1) atom. In the twenty-seventh F site, F(27) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ca(1), and one Mo(4) atom. In the twenty-eighth F site, F(28) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Mo(2) atom. is represented by the CIF file [CIF]
data_Ba2CaCuMo2F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.540
_cell_length_b   7.702
_cell_length_c   15.490
_cell_angle_alpha   90.480
_cell_angle_beta   90.046
_cell_angle_gamma   111.049
_symmetry_Int_Tables_number   1
_cell_volume   616.787
_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  0.103  0.370  0.624  1.0
  Ba  Ba1  1  0.268  0.370  0.124  1.0
  Ba  Ba2  1  0.901  0.633  0.376  1.0
  Ba  Ba3  1  0.735  0.631  0.877  1.0
  Ca  Ca4  1  0.425  0.001  0.750  1.0
  Ca  Ca5  1  0.578  0.001  0.250  1.0
  Cu  Cu6  1  0.501  0.000  0.000  1.0
  Cu  Cu7  1  0.502  0.001  0.500  1.0
  Mo  Mo8  1  0.092  0.243  0.877  1.0
  Mo  Mo9  1  0.910  0.759  0.124  1.0
  Mo  Mo10  1  0.154  0.244  0.376  1.0
  Mo  Mo11  1  0.849  0.758  0.624  1.0
  F  F12  1  0.902  0.976  0.341  1.0
  F  F13  1  0.882  0.292  0.458  1.0
  F  F14  1  0.125  0.712  0.543  1.0
  F  F15  1  0.627  0.483  0.597  1.0
  F  F16  1  0.620  0.088  0.615  1.0
  F  F17  1  0.535  0.914  0.886  1.0
  F  F18  1  0.413  0.290  0.958  1.0
  F  F19  1  0.927  0.027  0.159  1.0
  F  F20  1  0.361  0.331  0.776  1.0
  F  F21  1  0.377  0.519  0.401  1.0
  F  F22  1  0.812  0.239  0.784  1.0
  F  F23  1  0.144  0.518  0.903  1.0
  F  F24  1  0.426  0.238  0.282  1.0
  F  F25  1  0.190  0.763  0.217  1.0
  F  F26  1  0.467  0.086  0.114  1.0
  F  F27  1  0.641  0.672  0.225  1.0
  F  F28  1  0.131  0.836  0.011  1.0
  F  F29  1  0.100  0.027  0.659  1.0
  F  F30  1  0.871  0.165  0.990  1.0
  F  F31  1  0.708  0.837  0.511  1.0
  F  F32  1  0.589  0.712  0.042  1.0
  F  F33  1  0.573  0.762  0.717  1.0
  F  F34  1  0.970  0.332  0.275  1.0
  F  F35  1  0.298  0.166  0.489  1.0
  F  F36  1  0.383  0.915  0.385  1.0
  F  F37  1  0.076  0.975  0.842  1.0
  F  F38  1  0.030  0.670  0.725  1.0
  F  F39  1  0.857  0.483  0.098  1.0
[/CIF]
.
The compound described by Ba2CaMo2CuF14 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(11), one F(18), one F(2), one F(24), one F(27), one F(3), one F(5), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(13), one F(15), one F(16), one F(19), one F(21), one F(23), one F(7), one F(8), and two equivalent F(28) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(1), one F(14), one F(16), one F(2), one F(20), one F(23), one F(25), one F(3), and two equivalent F(10) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one F(17), one F(21), one F(22), one F(26), one F(27), one F(6), one F(7), one F(9), and two equivalent F(12) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one F(11), one F(18), one F(22), one F(26), one F(27), one F(5), one F(6), and one F(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one F(1), one F(13), one F(14), one F(15), one F(16), one F(23), one F(25), and one F(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in an octahedral geometry to one F(11), one F(12), one F(19), one F(26), one F(7), and one F(9) atom. In the second Mo site, Mo(2) is bonded in an octahedral geometry to one F(14), one F(16), one F(17), one F(21), one F(28), and one F(8) atom. In the third Mo site, Mo(3) is bonded in an octahedral geometry to one F(1), one F(10), one F(13), one F(2), one F(23), and one F(24) atom. In the fourth Mo site, Mo(4) is bonded in an octahedral geometry to one F(18), one F(20), one F(22), one F(27), one F(3), and one F(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one F(15), one F(17), one F(19), one F(21), one F(6), and one F(7) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one F(2), one F(20), one F(24), one F(25), one F(3), and one F(5) atom. There are twenty-eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(3), one Ca(2), and one Mo(3) atom. In the second F site, F(2) is bonded to one Ba(1), one Ba(3), one Mo(3), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the third F site, F(3) is bonded to one Ba(1), one Ba(3), one Mo(4), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Mo(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ca(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded to one Ba(2), one Ba(4), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(2), and one Mo(2) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ca(1), and one Mo(1) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to two equivalent Ba(3) and one Mo(3) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to two equivalent Ba(4) and one Mo(1) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ca(2), and one Mo(3) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3), one Ca(2), and one Mo(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(2), and one Cu(1) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(2), and one Mo(2) atom. In the seventeenth F site, F(17) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Mo(2), and one Cu(1) atom. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Mo(4) atom. In the nineteenth F site, F(19) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Mo(1), and one Cu(1) atom. In the twentieth F site, F(20) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Mo(4), and one Cu(2) atom. In the twenty-first F site, F(21) is bonded to one Ba(2), one Ba(4), one Mo(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the twenty-second F site, F(22) is bonded in a 3-coordinate geometry to one Ba(4), one Ca(1), and one Mo(4) atom. In the twenty-third F site, F(23) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(2), and one Mo(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mo(3), and one Cu(2) atom. In the twenty-fifth F site, F(25) is bonded in a distorted trigonal planar geometry to one Ba(3), one Ca(2), and one Cu(2) atom. In the twenty-sixth F site, F(26) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ca(1), and one Mo(1) atom. In the twenty-seventh F site, F(27) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ca(1), and one Mo(4) atom. In the twenty-eighth F site, F(28) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Mo(2) atom. is represented by the CIF file [CIF]
data_Ba2CaCuMo2F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.540
_cell_length_b   7.702
_cell_length_c   15.490
_cell_angle_alpha   90.480
_cell_angle_beta   90.046
_cell_angle_gamma   111.049
_symmetry_Int_Tables_number   1
_cell_volume   616.787
_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  0.103  0.370  0.624  1.0
  Ba  Ba1  1  0.268  0.370  0.124  1.0
  Ba  Ba2  1  0.901  0.633  0.376  1.0
  Ba  Ba3  1  0.735  0.631  0.877  1.0
  Ca  Ca4  1  0.425  0.001  0.750  1.0
  Ca  Ca5  1  0.578  0.001  0.250  1.0
  Cu  Cu6  1  0.501  0.000  0.000  1.0
  Cu  Cu7  1  0.502  0.001  0.500  1.0
  Mo  Mo8  1  0.092  0.243  0.877  1.0
  Mo  Mo9  1  0.910  0.759  0.124  1.0
  Mo  Mo10  1  0.154  0.244  0.376  1.0
  Mo  Mo11  1  0.849  0.758  0.624  1.0
  F  F12  1  0.902  0.976  0.341  1.0
  F  F13  1  0.882  0.292  0.458  1.0
  F  F14  1  0.125  0.712  0.543  1.0
  F  F15  1  0.627  0.483  0.597  1.0
  F  F16  1  0.620  0.088  0.615  1.0
  F  F17  1  0.535  0.914  0.886  1.0
  F  F18  1  0.413  0.290  0.958  1.0
  F  F19  1  0.927  0.027  0.159  1.0
  F  F20  1  0.361  0.331  0.776  1.0
  F  F21  1  0.377  0.519  0.401  1.0
  F  F22  1  0.812  0.239  0.784  1.0
  F  F23  1  0.144  0.518  0.903  1.0
  F  F24  1  0.426  0.238  0.282  1.0
  F  F25  1  0.190  0.763  0.217  1.0
  F  F26  1  0.467  0.086  0.114  1.0
  F  F27  1  0.641  0.672  0.225  1.0
  F  F28  1  0.131  0.836  0.011  1.0
  F  F29  1  0.100  0.027  0.659  1.0
  F  F30  1  0.871  0.165  0.990  1.0
  F  F31  1  0.708  0.837  0.511  1.0
  F  F32  1  0.589  0.712  0.042  1.0
  F  F33  1  0.573  0.762  0.717  1.0
  F  F34  1  0.970  0.332  0.275  1.0
  F  F35  1  0.298  0.166  0.489  1.0
  F  F36  1  0.383  0.915  0.385  1.0
  F  F37  1  0.076  0.975  0.842  1.0
  F  F38  1  0.030  0.670  0.725  1.0
  F  F39  1  0.857  0.483  0.098  1.0
[/CIF]
.