The material described by CaSnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Sn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaSi2SnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.238
_cell_length_b   7.238
_cell_length_c   5.425
_cell_angle_alpha   79.575
_cell_angle_beta   79.575
_cell_angle_gamma   84.577
_symmetry_Int_Tables_number   1
_cell_volume   274.344
_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  0.679  0.321  0.250  1.0
  Ca  Ca1  1  0.321  0.679  0.750  1.0
  Si  Si2  1  0.812  0.617  0.738  1.0
  Si  Si3  1  0.383  0.188  0.762  1.0
  Si  Si4  1  0.617  0.812  0.238  1.0
  Si  Si5  1  0.188  0.383  0.262  1.0
  Sn  Sn6  1  0.887  0.113  0.750  1.0
  Sn  Sn7  1  0.113  0.887  0.250  1.0
  O  O8  1  0.689  0.662  0.492  1.0
  O  O9  1  0.338  0.311  0.008  1.0
  O  O10  1  0.311  0.338  0.508  1.0
  O  O11  1  0.662  0.689  0.992  1.0
  O  O12  1  0.825  0.392  0.843  1.0
  O  O13  1  0.608  0.175  0.657  1.0
  O  O14  1  0.175  0.608  0.157  1.0
  O  O15  1  0.392  0.825  0.343  1.0
  O  O16  1  0.708  0.013  0.165  1.0
  O  O17  1  0.987  0.292  0.335  1.0
  O  O18  1  0.013  0.708  0.665  1.0
  O  O19  1  0.292  0.987  0.835  1.0
[/CIF]
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The material described by CaSnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Sn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaSi2SnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.238
_cell_length_b   7.238
_cell_length_c   5.425
_cell_angle_alpha   79.575
_cell_angle_beta   79.575
_cell_angle_gamma   84.577
_symmetry_Int_Tables_number   1
_cell_volume   274.344
_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  0.679  0.321  0.250  1.0
  Ca  Ca1  1  0.321  0.679  0.750  1.0
  Si  Si2  1  0.812  0.617  0.738  1.0
  Si  Si3  1  0.383  0.188  0.762  1.0
  Si  Si4  1  0.617  0.812  0.238  1.0
  Si  Si5  1  0.188  0.383  0.262  1.0
  Sn  Sn6  1  0.887  0.113  0.750  1.0
  Sn  Sn7  1  0.113  0.887  0.250  1.0
  O  O8  1  0.689  0.662  0.492  1.0
  O  O9  1  0.338  0.311  0.008  1.0
  O  O10  1  0.311  0.338  0.508  1.0
  O  O11  1  0.662  0.689  0.992  1.0
  O  O12  1  0.825  0.392  0.843  1.0
  O  O13  1  0.608  0.175  0.657  1.0
  O  O14  1  0.175  0.608  0.157  1.0
  O  O15  1  0.392  0.825  0.343  1.0
  O  O16  1  0.708  0.013  0.165  1.0
  O  O17  1  0.987  0.292  0.335  1.0
  O  O18  1  0.013  0.708  0.665  1.0
  O  O19  1  0.292  0.987  0.835  1.0
[/CIF]
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