The material described by Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one H(1), one O(2), one O(3), one O(5), one O(6), one O(9), and one F(1) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(8), one O(9), and one F(1) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 5-coordinate geometry to one H(1), one O(1), one O(5), one O(7), one O(8), and one F(1) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Si site, Si(2) is bonded in a distorted square pyramidal geometry to one H(1), one O(1), one O(4), one O(7), and one O(9) atom. H(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), and one Si(2) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one O(6) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(4), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(5), and one O(8) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one O(2) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to one Ca(2), one Ca(4), one Ca(5), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Ca(5), and one O(5) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom. F(1) is bonded in a trigonal planar geometry to one Ca(1), one Ca(3), and one Ca(5) atom. is represented by the CIF file [CIF]
data_Ca5Si2HO9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.830
_cell_length_b   7.506
_cell_length_c   7.039
_cell_angle_alpha   110.790
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   485.559
_cell_formula_units_Z   2
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  0.198  0.009  0.518  1.0
  Ca  Ca1  1  0.559  0.851  0.409  1.0
  Ca  Ca2  1  0.842  0.104  0.628  1.0
  Ca  Ca3  1  0.424  0.358  0.405  1.0
  Ca  Ca4  1  0.575  0.448  0.889  1.0
  Ca  Ca5  1  0.698  0.991  0.982  1.0
  Ca  Ca6  1  0.059  0.149  0.091  1.0
  Ca  Ca7  1  0.342  0.896  0.872  1.0
  Ca  Ca8  1  0.924  0.642  0.095  1.0
  Ca  Ca9  1  0.075  0.552  0.611  1.0
  Si  Si10  1  0.779  0.614  0.621  1.0
  Si  Si11  1  0.736  0.413  0.238  1.0
  Si  Si12  1  0.279  0.386  0.879  1.0
  Si  Si13  1  0.236  0.587  0.262  1.0
  H  H14  1  0.609  0.278  0.161  1.0
  H  H15  1  0.109  0.722  0.339  1.0
  O  O16  1  0.378  0.491  0.102  1.0
  O  O17  1  0.263  0.957  0.192  1.0
  O  O18  1  0.740  0.833  0.637  1.0
  O  O19  1  0.146  0.520  0.017  1.0
  O  O20  1  0.532  0.109  0.793  1.0
  O  O21  1  0.889  0.957  0.189  1.0
  O  O22  1  0.695  0.599  0.173  1.0
  O  O23  1  0.100  0.835  0.871  1.0
  O  O24  1  0.332  0.723  0.469  1.0
  O  O25  1  0.878  0.509  0.398  1.0
  O  O26  1  0.763  0.043  0.308  1.0
  O  O27  1  0.240  0.167  0.863  1.0
  O  O28  1  0.646  0.480  0.483  1.0
  O  O29  1  0.032  0.891  0.707  1.0
  O  O30  1  0.389  0.043  0.311  1.0
  O  O31  1  0.195  0.401  0.327  1.0
  O  O32  1  0.600  0.165  0.629  1.0
  O  O33  1  0.832  0.277  0.031  1.0
  F  F34  1  0.034  0.240  0.573  1.0
  F  F35  1  0.534  0.760  0.927  1.0
[/CIF]
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The material described by Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one H(1), one O(2), one O(3), one O(5), one O(6), one O(9), and one F(1) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(8), one O(9), and one F(1) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 5-coordinate geometry to one H(1), one O(1), one O(5), one O(7), one O(8), and one F(1) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Si site, Si(2) is bonded in a distorted square pyramidal geometry to one H(1), one O(1), one O(4), one O(7), and one O(9) atom. H(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), and one Si(2) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one O(6) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(4), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(5), and one O(8) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one O(2) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to one Ca(2), one Ca(4), one Ca(5), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Ca(5), and one O(5) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Si(2) atom. F(1) is bonded in a trigonal planar geometry to one Ca(1), one Ca(3), and one Ca(5) atom. is represented by the CIF file [CIF]
data_Ca5Si2HO9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.830
_cell_length_b   7.506
_cell_length_c   7.039
_cell_angle_alpha   110.790
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   485.559
_cell_formula_units_Z   2
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  0.198  0.009  0.518  1.0
  Ca  Ca1  1  0.559  0.851  0.409  1.0
  Ca  Ca2  1  0.842  0.104  0.628  1.0
  Ca  Ca3  1  0.424  0.358  0.405  1.0
  Ca  Ca4  1  0.575  0.448  0.889  1.0
  Ca  Ca5  1  0.698  0.991  0.982  1.0
  Ca  Ca6  1  0.059  0.149  0.091  1.0
  Ca  Ca7  1  0.342  0.896  0.872  1.0
  Ca  Ca8  1  0.924  0.642  0.095  1.0
  Ca  Ca9  1  0.075  0.552  0.611  1.0
  Si  Si10  1  0.779  0.614  0.621  1.0
  Si  Si11  1  0.736  0.413  0.238  1.0
  Si  Si12  1  0.279  0.386  0.879  1.0
  Si  Si13  1  0.236  0.587  0.262  1.0
  H  H14  1  0.609  0.278  0.161  1.0
  H  H15  1  0.109  0.722  0.339  1.0
  O  O16  1  0.378  0.491  0.102  1.0
  O  O17  1  0.263  0.957  0.192  1.0
  O  O18  1  0.740  0.833  0.637  1.0
  O  O19  1  0.146  0.520  0.017  1.0
  O  O20  1  0.532  0.109  0.793  1.0
  O  O21  1  0.889  0.957  0.189  1.0
  O  O22  1  0.695  0.599  0.173  1.0
  O  O23  1  0.100  0.835  0.871  1.0
  O  O24  1  0.332  0.723  0.469  1.0
  O  O25  1  0.878  0.509  0.398  1.0
  O  O26  1  0.763  0.043  0.308  1.0
  O  O27  1  0.240  0.167  0.863  1.0
  O  O28  1  0.646  0.480  0.483  1.0
  O  O29  1  0.032  0.891  0.707  1.0
  O  O30  1  0.389  0.043  0.311  1.0
  O  O31  1  0.195  0.401  0.327  1.0
  O  O32  1  0.600  0.165  0.629  1.0
  O  O33  1  0.832  0.277  0.031  1.0
  F  F34  1  0.034  0.240  0.573  1.0
  F  F35  1  0.534  0.760  0.927  1.0
[/CIF]
.