The compound described by BaCaTiF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(2), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(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 distorted CaF6 octahedra that share corners with three equivalent Ti(1)F6 octahedra and  an edgeedge with one Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. Ti(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form TiF6 octahedra that share corners with three equivalent Ca(1)F6 octahedra and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Ti(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Ti(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF file [CIF]
data_BaCaTiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.404
_cell_length_b   5.915
_cell_length_c   10.092
_cell_angle_alpha   87.259
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.322
_cell_formula_units_Z   4
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  0.325  0.729  0.503  1.0
  Ba  Ba1  1  0.825  0.271  0.997  1.0
  Ba  Ba2  1  0.675  0.271  0.497  1.0
  Ba  Ba3  1  0.175  0.729  0.003  1.0
  Ca  Ca4  1  0.406  0.300  0.818  1.0
  Ca  Ca5  1  0.906  0.700  0.682  1.0
  Ca  Ca6  1  0.094  0.300  0.318  1.0
  Ca  Ca7  1  0.594  0.700  0.182  1.0
  Ti  Ti8  1  0.617  0.810  0.808  1.0
  Ti  Ti9  1  0.383  0.190  0.192  1.0
  Ti  Ti10  1  0.883  0.810  0.308  1.0
  Ti  Ti11  1  0.117  0.190  0.692  1.0
  F  F12  1  0.424  0.895  0.109  1.0
  F  F13  1  0.047  0.655  0.371  1.0
  F  F14  1  0.705  0.524  0.744  1.0
  F  F15  1  0.295  0.476  0.256  1.0
  F  F16  1  0.460  0.096  0.359  1.0
  F  F17  1  0.800  0.726  0.480  1.0
  F  F18  1  0.776  0.988  0.746  1.0
  F  F19  1  0.960  0.904  0.141  1.0
  F  F20  1  0.453  0.655  0.871  1.0
  F  F21  1  0.205  0.476  0.756  1.0
  F  F22  1  0.076  0.895  0.609  1.0
  F  F23  1  0.576  0.105  0.891  1.0
  F  F24  1  0.276  0.012  0.754  1.0
  F  F25  1  0.961  0.604  0.885  1.0
  F  F26  1  0.540  0.904  0.641  1.0
  F  F27  1  0.040  0.096  0.859  1.0
  F  F28  1  0.224  0.012  0.254  1.0
  F  F29  1  0.924  0.105  0.391  1.0
  F  F30  1  0.461  0.396  0.615  1.0
  F  F31  1  0.953  0.345  0.629  1.0
  F  F32  1  0.039  0.396  0.115  1.0
  F  F33  1  0.724  0.988  0.246  1.0
  F  F34  1  0.539  0.604  0.385  1.0
  F  F35  1  0.300  0.274  0.020  1.0
  F  F36  1  0.200  0.274  0.520  1.0
  F  F37  1  0.700  0.726  0.980  1.0
  F  F38  1  0.547  0.345  0.129  1.0
  F  F39  1  0.795  0.524  0.244  1.0
[/CIF]
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The compound described by BaCaTiF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one F(1), one F(2), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(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 distorted CaF6 octahedra that share corners with three equivalent Ti(1)F6 octahedra and  an edgeedge with one Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. Ti(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form TiF6 octahedra that share corners with three equivalent Ca(1)F6 octahedra and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Ti(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Ti(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Ti(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF file [CIF]
data_BaCaTiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.404
_cell_length_b   5.915
_cell_length_c   10.092
_cell_angle_alpha   87.259
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.322
_cell_formula_units_Z   4
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  0.325  0.729  0.503  1.0
  Ba  Ba1  1  0.825  0.271  0.997  1.0
  Ba  Ba2  1  0.675  0.271  0.497  1.0
  Ba  Ba3  1  0.175  0.729  0.003  1.0
  Ca  Ca4  1  0.406  0.300  0.818  1.0
  Ca  Ca5  1  0.906  0.700  0.682  1.0
  Ca  Ca6  1  0.094  0.300  0.318  1.0
  Ca  Ca7  1  0.594  0.700  0.182  1.0
  Ti  Ti8  1  0.617  0.810  0.808  1.0
  Ti  Ti9  1  0.383  0.190  0.192  1.0
  Ti  Ti10  1  0.883  0.810  0.308  1.0
  Ti  Ti11  1  0.117  0.190  0.692  1.0
  F  F12  1  0.424  0.895  0.109  1.0
  F  F13  1  0.047  0.655  0.371  1.0
  F  F14  1  0.705  0.524  0.744  1.0
  F  F15  1  0.295  0.476  0.256  1.0
  F  F16  1  0.460  0.096  0.359  1.0
  F  F17  1  0.800  0.726  0.480  1.0
  F  F18  1  0.776  0.988  0.746  1.0
  F  F19  1  0.960  0.904  0.141  1.0
  F  F20  1  0.453  0.655  0.871  1.0
  F  F21  1  0.205  0.476  0.756  1.0
  F  F22  1  0.076  0.895  0.609  1.0
  F  F23  1  0.576  0.105  0.891  1.0
  F  F24  1  0.276  0.012  0.754  1.0
  F  F25  1  0.961  0.604  0.885  1.0
  F  F26  1  0.540  0.904  0.641  1.0
  F  F27  1  0.040  0.096  0.859  1.0
  F  F28  1  0.224  0.012  0.254  1.0
  F  F29  1  0.924  0.105  0.391  1.0
  F  F30  1  0.461  0.396  0.615  1.0
  F  F31  1  0.953  0.345  0.629  1.0
  F  F32  1  0.039  0.396  0.115  1.0
  F  F33  1  0.724  0.988  0.246  1.0
  F  F34  1  0.539  0.604  0.385  1.0
  F  F35  1  0.300  0.274  0.020  1.0
  F  F36  1  0.200  0.274  0.520  1.0
  F  F37  1  0.700  0.726  0.980  1.0
  F  F38  1  0.547  0.345  0.129  1.0
  F  F39  1  0.795  0.524  0.244  1.0
[/CIF]
.