The material structure described by Ca10Si6F crystallizes in the tetragonal I-42m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to two equivalent Si(1), three equivalent Si(2), and one F(1) atom. In the second Ca site, Ca(2) is bonded to two equivalent Si(1) and three equivalent Si(2) atoms to form a mixture of distorted edge and corner-sharing CaSi5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Ca(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ca(3), three equivalent Ca(1), three equivalent Ca(2), and one Si(2) atom. F(1) is bonded in a tetrahedral geometry to four equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca10Si6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.121
_cell_length_b   9.121
_cell_length_c   9.121
_cell_angle_alpha   130.491
_cell_angle_beta   130.491
_cell_angle_gamma   72.622
_symmetry_Int_Tables_number   1
_cell_volume   428.839
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.769  0.433  1.000  1.0
  Ca  Ca1  1  0.433  0.769  1.000  1.0
  Ca  Ca2  1  0.930  0.930  0.640  1.0
  Ca  Ca3  1  0.290  0.290  0.360  1.0
  Ca  Ca4  1  0.710  0.070  1.000  1.0
  Ca  Ca5  1  0.070  0.710  1.000  1.0
  Ca  Ca6  1  0.567  0.567  0.336  1.0
  Ca  Ca7  1  0.231  0.231  0.664  1.0
  Ca  Ca8  1  0.250  0.750  0.500  1.0
  Ca  Ca9  1  0.750  0.250  0.500  1.0
  Si  Si10  1  0.000  0.500  0.500  1.0
  Si  Si11  1  0.500  0.000  0.500  1.0
  Si  Si12  1  0.136  0.359  1.000  1.0
  Si  Si13  1  0.359  0.136  1.000  1.0
  Si  Si14  1  0.864  0.864  0.223  1.0
  Si  Si15  1  0.641  0.641  0.777  1.0
  F  F16  1  0.500  0.500  1.000  1.0
[/CIF]
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The material structure described by Ca10Si6F crystallizes in the tetragonal I-42m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to two equivalent Si(1), three equivalent Si(2), and one F(1) atom. In the second Ca site, Ca(2) is bonded to two equivalent Si(1) and three equivalent Si(2) atoms to form a mixture of distorted edge and corner-sharing CaSi5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Ca(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ca(3), three equivalent Ca(1), three equivalent Ca(2), and one Si(2) atom. F(1) is bonded in a tetrahedral geometry to four equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca10Si6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.121
_cell_length_b   9.121
_cell_length_c   9.121
_cell_angle_alpha   130.491
_cell_angle_beta   130.491
_cell_angle_gamma   72.622
_symmetry_Int_Tables_number   1
_cell_volume   428.839
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.769  0.433  1.000  1.0
  Ca  Ca1  1  0.433  0.769  1.000  1.0
  Ca  Ca2  1  0.930  0.930  0.640  1.0
  Ca  Ca3  1  0.290  0.290  0.360  1.0
  Ca  Ca4  1  0.710  0.070  1.000  1.0
  Ca  Ca5  1  0.070  0.710  1.000  1.0
  Ca  Ca6  1  0.567  0.567  0.336  1.0
  Ca  Ca7  1  0.231  0.231  0.664  1.0
  Ca  Ca8  1  0.250  0.750  0.500  1.0
  Ca  Ca9  1  0.750  0.250  0.500  1.0
  Si  Si10  1  0.000  0.500  0.500  1.0
  Si  Si11  1  0.500  0.000  0.500  1.0
  Si  Si12  1  0.136  0.359  1.000  1.0
  Si  Si13  1  0.359  0.136  1.000  1.0
  Si  Si14  1  0.864  0.864  0.223  1.0
  Si  Si15  1  0.641  0.641  0.777  1.0
  F  F16  1  0.500  0.500  1.000  1.0
[/CIF]
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