The structure described by Ca2SnO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Sn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing SnO6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted OCa3Sn2 trigonal bipyramids that share corners with four equivalent O(1)Ca4Sn trigonal bipyramids, corners with eight equivalent O(2)Ca3Sn2 trigonal bipyramids, edges with two equivalent O(2)Ca3Sn2 trigonal bipyramids, and edges with six equivalent O(1)Ca4Sn trigonal bipyramids. In the second O site, O(1) is bonded to four equivalent Ca(1) and one Sn(1) atom to form distorted OCa4Sn trigonal bipyramids that share corners with four equivalent O(2)Ca3Sn2 trigonal bipyramids, corners with five equivalent O(1)Ca4Sn trigonal bipyramids, edges with four equivalent O(1)Ca4Sn trigonal bipyramids, and edges with six equivalent O(2)Ca3Sn2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca2SnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.274
_cell_length_b   5.759
_cell_length_c   9.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.483
_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  0.500  0.070  0.318  1.0
  Ca  Ca1  1  0.500  0.930  0.682  1.0
  Ca  Ca2  1  0.500  0.430  0.818  1.0
  Ca  Ca3  1  0.500  0.570  0.182  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.135  0.807  1.0
  O  O7  1  0.000  0.865  0.193  1.0
  O  O8  1  0.000  0.635  0.693  1.0
  O  O9  1  0.000  0.365  0.307  1.0
  O  O10  1  0.500  0.273  0.548  1.0
  O  O11  1  0.500  0.727  0.452  1.0
  O  O12  1  0.500  0.227  0.048  1.0
  O  O13  1  0.500  0.773  0.952  1.0
[/CIF]
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The structure described by Ca2SnO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Sn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing SnO6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted OCa3Sn2 trigonal bipyramids that share corners with four equivalent O(1)Ca4Sn trigonal bipyramids, corners with eight equivalent O(2)Ca3Sn2 trigonal bipyramids, edges with two equivalent O(2)Ca3Sn2 trigonal bipyramids, and edges with six equivalent O(1)Ca4Sn trigonal bipyramids. In the second O site, O(1) is bonded to four equivalent Ca(1) and one Sn(1) atom to form distorted OCa4Sn trigonal bipyramids that share corners with four equivalent O(2)Ca3Sn2 trigonal bipyramids, corners with five equivalent O(1)Ca4Sn trigonal bipyramids, edges with four equivalent O(1)Ca4Sn trigonal bipyramids, and edges with six equivalent O(2)Ca3Sn2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca2SnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.274
_cell_length_b   5.759
_cell_length_c   9.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.483
_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  0.500  0.070  0.318  1.0
  Ca  Ca1  1  0.500  0.930  0.682  1.0
  Ca  Ca2  1  0.500  0.430  0.818  1.0
  Ca  Ca3  1  0.500  0.570  0.182  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.135  0.807  1.0
  O  O7  1  0.000  0.865  0.193  1.0
  O  O8  1  0.000  0.635  0.693  1.0
  O  O9  1  0.000  0.365  0.307  1.0
  O  O10  1  0.500  0.273  0.548  1.0
  O  O11  1  0.500  0.727  0.452  1.0
  O  O12  1  0.500  0.227  0.048  1.0
  O  O13  1  0.500  0.773  0.952  1.0
[/CIF]
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