The material structure described by KCaSiHO4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ca(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. H(1) is bonded in a distorted linear geometry to two equivalent K(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Ca(1), and one Si(1) atom to form distorted corner-sharing OK2Ca2Si trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ca(1), one Si(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1), one Ca(1), one Si(1), and one H(1) atom. is represented by the CIF card [CIF]
data_KCaSiHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.539
_cell_length_b   5.608
_cell_length_c   5.656
_cell_angle_alpha   61.402
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.973
_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
  K  K0  1  0.767  0.354  0.279  1.0
  K  K1  1  0.267  0.646  0.721  1.0
  Ca  Ca2  1  0.515  0.995  0.993  1.0
  Ca  Ca3  1  0.015  0.005  0.007  1.0
  Si  Si4  1  0.755  0.681  0.625  1.0
  Si  Si5  1  0.255  0.319  0.375  1.0
  H  H6  1  0.997  0.960  0.535  1.0
  H  H7  1  0.497  0.040  0.465  1.0
  O  O8  1  0.762  0.349  0.784  1.0
  O  O9  1  0.262  0.651  0.216  1.0
  O  O10  1  0.760  0.812  0.294  1.0
  O  O11  1  0.260  0.188  0.706  1.0
  O  O12  1  0.590  0.809  0.718  1.0
  O  O13  1  0.090  0.191  0.282  1.0
  O  O14  1  0.938  0.808  0.706  1.0
  O  O15  1  0.438  0.192  0.294  1.0
[/CIF]
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The material structure described by KCaSiHO4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ca(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. H(1) is bonded in a distorted linear geometry to two equivalent K(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Ca(1), and one Si(1) atom to form distorted corner-sharing OK2Ca2Si trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent Ca(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ca(1), one Si(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1), one Ca(1), one Si(1), and one H(1) atom. is represented by the CIF card [CIF]
data_KCaSiHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.539
_cell_length_b   5.608
_cell_length_c   5.656
_cell_angle_alpha   61.402
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.973
_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
  K  K0  1  0.767  0.354  0.279  1.0
  K  K1  1  0.267  0.646  0.721  1.0
  Ca  Ca2  1  0.515  0.995  0.993  1.0
  Ca  Ca3  1  0.015  0.005  0.007  1.0
  Si  Si4  1  0.755  0.681  0.625  1.0
  Si  Si5  1  0.255  0.319  0.375  1.0
  H  H6  1  0.997  0.960  0.535  1.0
  H  H7  1  0.497  0.040  0.465  1.0
  O  O8  1  0.762  0.349  0.784  1.0
  O  O9  1  0.262  0.651  0.216  1.0
  O  O10  1  0.760  0.812  0.294  1.0
  O  O11  1  0.260  0.188  0.706  1.0
  O  O12  1  0.590  0.809  0.718  1.0
  O  O13  1  0.090  0.191  0.282  1.0
  O  O14  1  0.938  0.808  0.706  1.0
  O  O15  1  0.438  0.192  0.294  1.0
[/CIF]
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