The material structure described by BaCaBO3F crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(9), two equivalent O(2), two equivalent O(8), one F(1), one F(2), and one F(3) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(7), two equivalent O(1), two equivalent O(5), one F(1), and one F(2) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(7), one O(9), two equivalent O(4), two equivalent O(6), one F(1), one F(2), and one F(3) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent F(1) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), one O(5), one O(8), one O(9), and two equivalent F(2) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. In the third Ca site, Ca(3) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and two equivalent F(3) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ca(2), one Ca(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), one Ca(3), and one B(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(3), one Ca(1), one Ca(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Ca(1), one Ca(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(3), one Ca(1), one Ca(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(3), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(2), one Ca(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), and one B(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(2) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Ca(3) atoms. is represented by the CIF file [CIF]
data_BaCaBO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.489
_cell_length_b   8.902
_cell_length_c   9.120
_cell_angle_alpha   118.874
_cell_angle_beta   89.860
_cell_angle_gamma   90.743
_symmetry_Int_Tables_number   1
_cell_volume   319.111
_cell_formula_units_Z   3
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  0.458  0.711  0.006  1.0
  Ba  Ba1  1  0.523  0.986  0.702  1.0
  Ba  Ba2  1  0.515  0.292  0.298  1.0
  Ca  Ca3  1  0.021  0.611  0.614  1.0
  Ca  Ca4  1  0.022  0.001  0.391  1.0
  Ca  Ca5  1  0.972  0.377  0.002  1.0
  B  B6  1  0.003  0.330  0.674  1.0
  B  B7  1  0.022  0.001  0.002  1.0
  B  B8  1  0.000  0.660  0.330  1.0
  O  O9  1  0.017  0.188  0.699  1.0
  O  O10  1  0.994  0.496  0.812  1.0
  O  O11  1  0.118  0.865  0.852  1.0
  O  O12  1  1.000  0.308  0.512  1.0
  O  O13  1  0.003  0.799  0.492  1.0
  O  O14  1  0.010  0.493  0.306  1.0
  O  O15  1  0.824  0.120  0.003  1.0
  O  O16  1  0.988  0.688  0.192  1.0
  O  O17  1  0.129  0.016  0.151  1.0
  F  F18  1  0.523  0.615  0.614  1.0
  F  F19  1  0.523  0.997  0.390  1.0
  F  F20  1  0.470  0.390  0.013  1.0
[/CIF]
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The material structure described by BaCaBO3F crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(9), two equivalent O(2), two equivalent O(8), one F(1), one F(2), and one F(3) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(7), two equivalent O(1), two equivalent O(5), one F(1), and one F(2) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(7), one O(9), two equivalent O(4), two equivalent O(6), one F(1), one F(2), and one F(3) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent F(1) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), one O(5), one O(8), one O(9), and two equivalent F(2) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. In the third Ca site, Ca(3) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and two equivalent F(3) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ca(2), one Ca(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), one Ca(3), and one B(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(3), one Ca(1), one Ca(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Ca(1), one Ca(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(3), one Ca(1), one Ca(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(3), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(2), one Ca(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), and one B(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent Ca(2) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), and two equivalent Ca(3) atoms. is represented by the CIF file [CIF]
data_BaCaBO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.489
_cell_length_b   8.902
_cell_length_c   9.120
_cell_angle_alpha   118.874
_cell_angle_beta   89.860
_cell_angle_gamma   90.743
_symmetry_Int_Tables_number   1
_cell_volume   319.111
_cell_formula_units_Z   3
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  0.458  0.711  0.006  1.0
  Ba  Ba1  1  0.523  0.986  0.702  1.0
  Ba  Ba2  1  0.515  0.292  0.298  1.0
  Ca  Ca3  1  0.021  0.611  0.614  1.0
  Ca  Ca4  1  0.022  0.001  0.391  1.0
  Ca  Ca5  1  0.972  0.377  0.002  1.0
  B  B6  1  0.003  0.330  0.674  1.0
  B  B7  1  0.022  0.001  0.002  1.0
  B  B8  1  0.000  0.660  0.330  1.0
  O  O9  1  0.017  0.188  0.699  1.0
  O  O10  1  0.994  0.496  0.812  1.0
  O  O11  1  0.118  0.865  0.852  1.0
  O  O12  1  1.000  0.308  0.512  1.0
  O  O13  1  0.003  0.799  0.492  1.0
  O  O14  1  0.010  0.493  0.306  1.0
  O  O15  1  0.824  0.120  0.003  1.0
  O  O16  1  0.988  0.688  0.192  1.0
  O  O17  1  0.129  0.016  0.151  1.0
  F  F18  1  0.523  0.615  0.614  1.0
  F  F19  1  0.523  0.997  0.390  1.0
  F  F20  1  0.470  0.390  0.013  1.0
[/CIF]
.