The material structure described by Ba2CaTi2CuF14 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 Ti sites. In the first Ti site, Ti(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 Ti site, Ti(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 Ti site, Ti(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 Ti site, Ti(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), and one F(6) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one F(20), one F(24), one F(25), 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 Ti(3) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Ti(3) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Ti(4) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(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 in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Ti(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(2), and one Ti(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), one Ca(1), and one Ti(1) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to two equivalent Ba(3) and one Ti(3) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to two equivalent Ba(4) and one Ti(1) atom. In the thirteenth F site, F(13) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(2), and one Ti(3) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(3), one Ca(2), and one Ti(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 distorted single-bond geometry to one Ba(2), one Ba(3), one Ca(2), and one Ti(2) atom. In the seventeenth F site, F(17) is bonded in a 3-coordinate geometry to one Ba(4), one Ti(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 Ti(4) atom. In the nineteenth F site, F(19) is bonded in a 3-coordinate geometry to one Ba(2), one Ti(1), and one Cu(1) atom. In the twentieth F site, F(20) is bonded in a 3-coordinate geometry to one Ba(3), one Ti(4), and one Cu(2) atom. In the twenty-first F site, F(21) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Ti(2) atom. In the twenty-second F site, F(22) is bonded in a 2-coordinate geometry to one Ba(4), one Ca(1), and one Ti(4) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ca(2), and one Ti(3) atom. In the twenty-fourth F site, F(24) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(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 Ti(1) atom. In the twenty-seventh F site, F(27) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), one Ca(1), and one Ti(4) atom. In the twenty-eighth F site, F(28) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Ti(2) atom. is represented by the CIF card [CIF]
data_Ba2CaTi2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.572
_cell_length_b   7.707
_cell_length_c   15.258
_cell_angle_alpha   93.166
_cell_angle_beta   90.061
_cell_angle_gamma   111.255
_symmetry_Int_Tables_number   1
_cell_volume   609.616
_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  0.094  0.358  0.623  1.0
  Ba  Ba1  1  0.263  0.359  0.123  1.0
  Ba  Ba2  1  0.903  0.641  0.377  1.0
  Ba  Ba3  1  0.737  0.642  0.877  1.0
  Ca  Ca4  1  0.428  0.999  0.750  1.0
  Ca  Ca5  1  0.572  0.001  0.250  1.0
  Ti  Ti6  1  0.101  0.249  0.876  1.0
  Ti  Ti7  1  0.900  0.751  0.124  1.0
  Ti  Ti8  1  0.147  0.249  0.376  1.0
  Ti  Ti9  1  0.851  0.750  0.624  1.0
  Cu  Cu10  1  0.502  0.001  0.000  1.0
  Cu  Cu11  1  0.497  0.997  0.500  1.0
  F  F12  1  0.914  0.994  0.344  1.0
  F  F13  1  0.893  0.303  0.451  1.0
  F  F14  1  0.106  0.698  0.549  1.0
  F  F15  1  0.640  0.491  0.604  1.0
  F  F16  1  0.619  0.099  0.619  1.0
  F  F17  1  0.522  0.900  0.881  1.0
  F  F18  1  0.410  0.304  0.951  1.0
  F  F19  1  0.921  0.005  0.157  1.0
  F  F20  1  0.351  0.319  0.779  1.0
  F  F21  1  0.360  0.507  0.396  1.0
  F  F22  1  0.830  0.234  0.791  1.0
  F  F23  1  0.144  0.507  0.897  1.0
  F  F24  1  0.403  0.235  0.292  1.0
  F  F25  1  0.173  0.765  0.208  1.0
  F  F26  1  0.480  0.102  0.119  1.0
  F  F27  1  0.650  0.680  0.221  1.0
  F  F28  1  0.085  0.816  0.020  1.0
  F  F29  1  0.083  0.006  0.656  1.0
  F  F30  1  0.917  0.183  0.980  1.0
  F  F31  1  0.728  0.812  0.520  1.0
  F  F32  1  0.591  0.699  0.049  1.0
  F  F33  1  0.593  0.764  0.708  1.0
  F  F34  1  0.963  0.317  0.279  1.0
  F  F35  1  0.268  0.185  0.480  1.0
  F  F36  1  0.378  0.899  0.381  1.0
  F  F37  1  0.080  0.994  0.844  1.0
  F  F38  1  0.034  0.683  0.721  1.0
  F  F39  1  0.854  0.493  0.103  1.0
[/CIF]
.
The material structure described by Ba2CaTi2CuF14 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 Ti sites. In the first Ti site, Ti(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 Ti site, Ti(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 Ti site, Ti(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 Ti site, Ti(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), and one F(6) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one F(20), one F(24), one F(25), 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 Ti(3) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Ti(3) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Ti(4) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(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 in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Ti(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ca(2), and one Ti(2) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), one Ca(1), and one Ti(1) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to two equivalent Ba(3) and one Ti(3) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to two equivalent Ba(4) and one Ti(1) atom. In the thirteenth F site, F(13) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(2), and one Ti(3) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(3), one Ca(2), and one Ti(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 distorted single-bond geometry to one Ba(2), one Ba(3), one Ca(2), and one Ti(2) atom. In the seventeenth F site, F(17) is bonded in a 3-coordinate geometry to one Ba(4), one Ti(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 Ti(4) atom. In the nineteenth F site, F(19) is bonded in a 3-coordinate geometry to one Ba(2), one Ti(1), and one Cu(1) atom. In the twentieth F site, F(20) is bonded in a 3-coordinate geometry to one Ba(3), one Ti(4), and one Cu(2) atom. In the twenty-first F site, F(21) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one Ti(2) atom. In the twenty-second F site, F(22) is bonded in a 2-coordinate geometry to one Ba(4), one Ca(1), and one Ti(4) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ca(2), and one Ti(3) atom. In the twenty-fourth F site, F(24) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(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 Ti(1) atom. In the twenty-seventh F site, F(27) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), one Ca(1), and one Ti(4) atom. In the twenty-eighth F site, F(28) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Ti(2) atom. is represented by the CIF card [CIF]
data_Ba2CaTi2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.572
_cell_length_b   7.707
_cell_length_c   15.258
_cell_angle_alpha   93.166
_cell_angle_beta   90.061
_cell_angle_gamma   111.255
_symmetry_Int_Tables_number   1
_cell_volume   609.616
_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  0.094  0.358  0.623  1.0
  Ba  Ba1  1  0.263  0.359  0.123  1.0
  Ba  Ba2  1  0.903  0.641  0.377  1.0
  Ba  Ba3  1  0.737  0.642  0.877  1.0
  Ca  Ca4  1  0.428  0.999  0.750  1.0
  Ca  Ca5  1  0.572  0.001  0.250  1.0
  Ti  Ti6  1  0.101  0.249  0.876  1.0
  Ti  Ti7  1  0.900  0.751  0.124  1.0
  Ti  Ti8  1  0.147  0.249  0.376  1.0
  Ti  Ti9  1  0.851  0.750  0.624  1.0
  Cu  Cu10  1  0.502  0.001  0.000  1.0
  Cu  Cu11  1  0.497  0.997  0.500  1.0
  F  F12  1  0.914  0.994  0.344  1.0
  F  F13  1  0.893  0.303  0.451  1.0
  F  F14  1  0.106  0.698  0.549  1.0
  F  F15  1  0.640  0.491  0.604  1.0
  F  F16  1  0.619  0.099  0.619  1.0
  F  F17  1  0.522  0.900  0.881  1.0
  F  F18  1  0.410  0.304  0.951  1.0
  F  F19  1  0.921  0.005  0.157  1.0
  F  F20  1  0.351  0.319  0.779  1.0
  F  F21  1  0.360  0.507  0.396  1.0
  F  F22  1  0.830  0.234  0.791  1.0
  F  F23  1  0.144  0.507  0.897  1.0
  F  F24  1  0.403  0.235  0.292  1.0
  F  F25  1  0.173  0.765  0.208  1.0
  F  F26  1  0.480  0.102  0.119  1.0
  F  F27  1  0.650  0.680  0.221  1.0
  F  F28  1  0.085  0.816  0.020  1.0
  F  F29  1  0.083  0.006  0.656  1.0
  F  F30  1  0.917  0.183  0.980  1.0
  F  F31  1  0.728  0.812  0.520  1.0
  F  F32  1  0.591  0.699  0.049  1.0
  F  F33  1  0.593  0.764  0.708  1.0
  F  F34  1  0.963  0.317  0.279  1.0
  F  F35  1  0.268  0.185  0.480  1.0
  F  F36  1  0.378  0.899  0.381  1.0
  F  F37  1  0.080  0.994  0.844  1.0
  F  F38  1  0.034  0.683  0.721  1.0
  F  F39  1  0.854  0.493  0.103  1.0
[/CIF]
.