The compound described by CaCoSi2O6 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. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(1), and one Si(1) atom. In the third O site, O(3) is bonded to one Ca(1), two equivalent Co(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OCaCo2Si trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   6.713
_cell_length_c   6.713
_cell_angle_alpha   84.627
_cell_angle_beta   78.396
_cell_angle_gamma   78.396
_symmetry_Int_Tables_number   1
_cell_volume   229.725
_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  0.750  0.297  0.703  1.0
  Ca  Ca1  1  0.250  0.703  0.297  1.0
  Co  Co2  1  0.250  0.094  0.906  1.0
  Co  Co3  1  0.750  0.906  0.094  1.0
  Si  Si4  1  0.269  0.195  0.380  1.0
  Si  Si5  1  0.231  0.620  0.805  1.0
  Si  Si6  1  0.769  0.380  0.195  1.0
  Si  Si7  1  0.731  0.805  0.620  1.0
  O  O8  1  0.505  0.332  0.368  1.0
  O  O9  1  0.995  0.632  0.668  1.0
  O  O10  1  0.495  0.668  0.632  1.0
  O  O11  1  0.005  0.368  0.332  1.0
  O  O12  1  0.177  0.114  0.611  1.0
  O  O13  1  0.323  0.389  0.886  1.0
  O  O14  1  0.823  0.886  0.389  1.0
  O  O15  1  0.677  0.611  0.114  1.0
  O  O16  1  0.854  0.206  0.028  1.0
  O  O17  1  0.646  0.972  0.794  1.0
  O  O18  1  0.354  0.028  0.206  1.0
  O  O19  1  0.146  0.794  0.972  1.0
[/CIF]
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The compound described by CaCoSi2O6 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. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(1), and one Si(1) atom. In the third O site, O(3) is bonded to one Ca(1), two equivalent Co(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OCaCo2Si trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   6.713
_cell_length_c   6.713
_cell_angle_alpha   84.627
_cell_angle_beta   78.396
_cell_angle_gamma   78.396
_symmetry_Int_Tables_number   1
_cell_volume   229.725
_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  0.750  0.297  0.703  1.0
  Ca  Ca1  1  0.250  0.703  0.297  1.0
  Co  Co2  1  0.250  0.094  0.906  1.0
  Co  Co3  1  0.750  0.906  0.094  1.0
  Si  Si4  1  0.269  0.195  0.380  1.0
  Si  Si5  1  0.231  0.620  0.805  1.0
  Si  Si6  1  0.769  0.380  0.195  1.0
  Si  Si7  1  0.731  0.805  0.620  1.0
  O  O8  1  0.505  0.332  0.368  1.0
  O  O9  1  0.995  0.632  0.668  1.0
  O  O10  1  0.495  0.668  0.632  1.0
  O  O11  1  0.005  0.368  0.332  1.0
  O  O12  1  0.177  0.114  0.611  1.0
  O  O13  1  0.323  0.389  0.886  1.0
  O  O14  1  0.823  0.886  0.389  1.0
  O  O15  1  0.677  0.611  0.114  1.0
  O  O16  1  0.854  0.206  0.028  1.0
  O  O17  1  0.646  0.972  0.794  1.0
  O  O18  1  0.354  0.028  0.206  1.0
  O  O19  1  0.146  0.794  0.972  1.0
[/CIF]
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