The crystal structure described by Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Si(1) atom to form OCa3Si tetrahedra that share corners with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 9-60°. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. F(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form FCa6 octahedra that share corners with six equivalent O(2)Ca3Si tetrahedra and faces with two equivalent F(1)Ca6 octahedra. is represented by the CIF card [CIF]
data_Ca3SiO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   7.430
_cell_length_c   12.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   506.479
_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
  Ca  Ca0  1  0.252  0.250  0.420  1.0
  Ca  Ca1  1  0.748  0.750  0.580  1.0
  Ca  Ca2  1  0.248  0.750  0.920  1.0
  Ca  Ca3  1  0.752  0.250  0.080  1.0
  Ca  Ca4  1  0.259  0.006  0.163  1.0
  Ca  Ca5  1  0.741  0.994  0.837  1.0
  Ca  Ca6  1  0.241  0.994  0.663  1.0
  Ca  Ca7  1  0.741  0.506  0.837  1.0
  Ca  Ca8  1  0.759  0.006  0.337  1.0
  Ca  Ca9  1  0.259  0.494  0.163  1.0
  Ca  Ca10  1  0.759  0.494  0.337  1.0
  Ca  Ca11  1  0.241  0.506  0.663  1.0
  Si  Si12  1  0.721  0.250  0.588  1.0
  Si  Si13  1  0.279  0.750  0.412  1.0
  Si  Si14  1  0.779  0.750  0.088  1.0
  Si  Si15  1  0.221  0.250  0.912  1.0
  O  O16  1  0.179  0.566  0.348  1.0
  O  O17  1  0.821  0.434  0.652  1.0
  O  O18  1  0.321  0.434  0.848  1.0
  O  O19  1  0.821  0.066  0.652  1.0
  O  O20  1  0.679  0.566  0.152  1.0
  O  O21  1  0.179  0.934  0.348  1.0
  O  O22  1  0.679  0.934  0.152  1.0
  O  O23  1  0.321  0.066  0.848  1.0
  O  O24  1  0.415  0.250  0.596  1.0
  O  O25  1  0.585  0.750  0.404  1.0
  O  O26  1  0.085  0.750  0.096  1.0
  O  O27  1  0.915  0.250  0.904  1.0
  O  O28  1  0.336  0.250  0.037  1.0
  O  O29  1  0.664  0.750  0.963  1.0
  O  O30  1  0.164  0.750  0.537  1.0
  O  O31  1  0.836  0.250  0.463  1.0
  F  F32  1  0.001  0.250  0.237  1.0
  F  F33  1  0.999  0.750  0.763  1.0
  F  F34  1  0.499  0.750  0.737  1.0
  F  F35  1  0.501  0.250  0.263  1.0
[/CIF]
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The crystal structure described by Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Si(1) atom to form OCa3Si tetrahedra that share corners with six equivalent F(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 9-60°. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Si(1) atom. F(1) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form FCa6 octahedra that share corners with six equivalent O(2)Ca3Si tetrahedra and faces with two equivalent F(1)Ca6 octahedra. is represented by the CIF card [CIF]
data_Ca3SiO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   7.430
_cell_length_c   12.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   506.479
_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
  Ca  Ca0  1  0.252  0.250  0.420  1.0
  Ca  Ca1  1  0.748  0.750  0.580  1.0
  Ca  Ca2  1  0.248  0.750  0.920  1.0
  Ca  Ca3  1  0.752  0.250  0.080  1.0
  Ca  Ca4  1  0.259  0.006  0.163  1.0
  Ca  Ca5  1  0.741  0.994  0.837  1.0
  Ca  Ca6  1  0.241  0.994  0.663  1.0
  Ca  Ca7  1  0.741  0.506  0.837  1.0
  Ca  Ca8  1  0.759  0.006  0.337  1.0
  Ca  Ca9  1  0.259  0.494  0.163  1.0
  Ca  Ca10  1  0.759  0.494  0.337  1.0
  Ca  Ca11  1  0.241  0.506  0.663  1.0
  Si  Si12  1  0.721  0.250  0.588  1.0
  Si  Si13  1  0.279  0.750  0.412  1.0
  Si  Si14  1  0.779  0.750  0.088  1.0
  Si  Si15  1  0.221  0.250  0.912  1.0
  O  O16  1  0.179  0.566  0.348  1.0
  O  O17  1  0.821  0.434  0.652  1.0
  O  O18  1  0.321  0.434  0.848  1.0
  O  O19  1  0.821  0.066  0.652  1.0
  O  O20  1  0.679  0.566  0.152  1.0
  O  O21  1  0.179  0.934  0.348  1.0
  O  O22  1  0.679  0.934  0.152  1.0
  O  O23  1  0.321  0.066  0.848  1.0
  O  O24  1  0.415  0.250  0.596  1.0
  O  O25  1  0.585  0.750  0.404  1.0
  O  O26  1  0.085  0.750  0.096  1.0
  O  O27  1  0.915  0.250  0.904  1.0
  O  O28  1  0.336  0.250  0.037  1.0
  O  O29  1  0.664  0.750  0.963  1.0
  O  O30  1  0.164  0.750  0.537  1.0
  O  O31  1  0.836  0.250  0.463  1.0
  F  F32  1  0.001  0.250  0.237  1.0
  F  F33  1  0.999  0.750  0.763  1.0
  F  F34  1  0.499  0.750  0.737  1.0
  F  F35  1  0.501  0.250  0.263  1.0
[/CIF]
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