The material structure described by Ca5(BO3)3F crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded to one O(5), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CaO5F octahedra that share  a cornercorner with one Ca(2)O5F octahedra, corners with two equivalent Ca(3)O4F2 octahedra, and edges with two equivalent Ca(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 64-76°. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CaO4F2 octahedra that share corners with four equivalent Ca(2)O5F octahedra and edges with two equivalent Ca(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(3) and one B(2) atom. In the second O site, O(2) is bonded to one Ca(3), two equivalent Ca(1), and one B(1) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(3)Ca3B tetrahedra, corners with two equivalent F(1)Ca4 tetrahedra, and corners with three equivalent O(2)Ca3B tetrahedra. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ca(2), and one B(2) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(2)Ca3B tetrahedra, corners with two equivalent F(1)Ca4 tetrahedra, and corners with three equivalent O(3)Ca3B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. F(1) is bonded to two equivalent Ca(2) and two equivalent Ca(3) atoms to form FCa4 tetrahedra that share corners with two equivalent F(1)Ca4 tetrahedra, corners with four equivalent O(2)Ca3B tetrahedra, and corners with four equivalent O(3)Ca3B tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5B3O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.007
_cell_length_b   9.007
_cell_length_c   3.536
_cell_angle_alpha   85.204
_cell_angle_beta   85.204
_cell_angle_gamma   126.243
_symmetry_Int_Tables_number   1
_cell_volume   227.389
_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  0.738  0.383  0.995  1.0
  Ca  Ca1  1  0.066  0.301  0.651  1.0
  Ca  Ca2  1  0.301  0.066  0.651  1.0
  Ca  Ca3  1  0.383  0.738  0.995  1.0
  Ca  Ca4  1  0.796  0.796  0.360  1.0
  B  B5  1  0.680  0.073  0.408  1.0
  B  B6  1  0.441  0.441  0.035  1.0
  B  B7  1  0.073  0.680  0.408  1.0
  O  O8  1  0.612  0.612  0.947  1.0
  O  O9  1  0.594  0.885  0.420  1.0
  O  O10  1  0.279  0.428  0.080  1.0
  O  O11  1  0.858  0.205  0.205  1.0
  O  O12  1  0.428  0.279  0.080  1.0
  O  O13  1  0.205  0.858  0.205  1.0
  O  O14  1  0.592  0.136  0.594  1.0
  O  O15  1  0.136  0.592  0.594  1.0
  O  O16  1  0.885  0.594  0.420  1.0
  F  F17  1  0.000  0.000  0.754  1.0
[/CIF]
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The material structure described by Ca5(BO3)3F crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded to one O(5), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CaO5F octahedra that share  a cornercorner with one Ca(2)O5F octahedra, corners with two equivalent Ca(3)O4F2 octahedra, and edges with two equivalent Ca(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 64-76°. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CaO4F2 octahedra that share corners with four equivalent Ca(2)O5F octahedra and edges with two equivalent Ca(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(3) and one B(2) atom. In the second O site, O(2) is bonded to one Ca(3), two equivalent Ca(1), and one B(1) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(3)Ca3B tetrahedra, corners with two equivalent F(1)Ca4 tetrahedra, and corners with three equivalent O(2)Ca3B tetrahedra. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ca(2), and one B(2) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(2)Ca3B tetrahedra, corners with two equivalent F(1)Ca4 tetrahedra, and corners with three equivalent O(3)Ca3B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. F(1) is bonded to two equivalent Ca(2) and two equivalent Ca(3) atoms to form FCa4 tetrahedra that share corners with two equivalent F(1)Ca4 tetrahedra, corners with four equivalent O(2)Ca3B tetrahedra, and corners with four equivalent O(3)Ca3B tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5B3O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.007
_cell_length_b   9.007
_cell_length_c   3.536
_cell_angle_alpha   85.204
_cell_angle_beta   85.204
_cell_angle_gamma   126.243
_symmetry_Int_Tables_number   1
_cell_volume   227.389
_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  0.738  0.383  0.995  1.0
  Ca  Ca1  1  0.066  0.301  0.651  1.0
  Ca  Ca2  1  0.301  0.066  0.651  1.0
  Ca  Ca3  1  0.383  0.738  0.995  1.0
  Ca  Ca4  1  0.796  0.796  0.360  1.0
  B  B5  1  0.680  0.073  0.408  1.0
  B  B6  1  0.441  0.441  0.035  1.0
  B  B7  1  0.073  0.680  0.408  1.0
  O  O8  1  0.612  0.612  0.947  1.0
  O  O9  1  0.594  0.885  0.420  1.0
  O  O10  1  0.279  0.428  0.080  1.0
  O  O11  1  0.858  0.205  0.205  1.0
  O  O12  1  0.428  0.279  0.080  1.0
  O  O13  1  0.205  0.858  0.205  1.0
  O  O14  1  0.592  0.136  0.594  1.0
  O  O15  1  0.136  0.592  0.594  1.0
  O  O16  1  0.885  0.594  0.420  1.0
  F  F17  1  0.000  0.000  0.754  1.0
[/CIF]
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