The material described by Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Th(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Th(Si2O5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.266
_cell_length_b   9.266
_cell_length_c   9.266
_cell_angle_alpha   131.945
_cell_angle_beta   131.945
_cell_angle_gamma   70.316
_symmetry_Int_Tables_number   1
_cell_volume   431.287
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.816  0.400  0.922  1.0
  Si  Si4  1  0.479  0.894  0.078  1.0
  Si  Si5  1  0.400  0.479  0.584  1.0
  Si  Si6  1  0.184  0.106  0.584  1.0
  Si  Si7  1  0.600  0.184  0.078  1.0
  Si  Si8  1  0.106  0.521  0.922  1.0
  Si  Si9  1  0.521  0.600  0.416  1.0
  Si  Si10  1  0.894  0.816  0.416  1.0
  O  O11  1  0.026  0.664  0.851  1.0
  O  O12  1  0.956  0.456  0.912  1.0
  O  O13  1  0.974  0.825  0.638  1.0
  O  O14  1  0.664  0.813  0.638  1.0
  O  O15  1  0.579  0.380  0.706  1.0
  O  O16  1  0.336  0.974  0.149  1.0
  O  O17  1  0.127  0.326  0.706  1.0
  O  O18  1  0.326  0.620  0.199  1.0
  O  O19  1  0.813  0.175  0.149  1.0
  O  O20  1  0.825  0.187  0.851  1.0
  O  O21  1  0.421  0.127  0.801  1.0
  O  O22  1  0.544  0.044  0.088  1.0
  O  O23  1  0.187  0.336  0.362  1.0
  O  O24  1  0.456  0.544  0.500  1.0
  O  O25  1  0.175  0.026  0.362  1.0
  O  O26  1  0.044  0.956  0.500  1.0
  O  O27  1  0.674  0.873  0.294  1.0
  O  O28  1  0.620  0.421  0.294  1.0
  O  O29  1  0.873  0.579  0.199  1.0
  O  O30  1  0.380  0.674  0.801  1.0
[/CIF]
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The material described by Ca2Th(Si2O5)4 crystallizes in the tetragonal I422 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Th(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Th(Si2O5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.266
_cell_length_b   9.266
_cell_length_c   9.266
_cell_angle_alpha   131.945
_cell_angle_beta   131.945
_cell_angle_gamma   70.316
_symmetry_Int_Tables_number   1
_cell_volume   431.287
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.816  0.400  0.922  1.0
  Si  Si4  1  0.479  0.894  0.078  1.0
  Si  Si5  1  0.400  0.479  0.584  1.0
  Si  Si6  1  0.184  0.106  0.584  1.0
  Si  Si7  1  0.600  0.184  0.078  1.0
  Si  Si8  1  0.106  0.521  0.922  1.0
  Si  Si9  1  0.521  0.600  0.416  1.0
  Si  Si10  1  0.894  0.816  0.416  1.0
  O  O11  1  0.026  0.664  0.851  1.0
  O  O12  1  0.956  0.456  0.912  1.0
  O  O13  1  0.974  0.825  0.638  1.0
  O  O14  1  0.664  0.813  0.638  1.0
  O  O15  1  0.579  0.380  0.706  1.0
  O  O16  1  0.336  0.974  0.149  1.0
  O  O17  1  0.127  0.326  0.706  1.0
  O  O18  1  0.326  0.620  0.199  1.0
  O  O19  1  0.813  0.175  0.149  1.0
  O  O20  1  0.825  0.187  0.851  1.0
  O  O21  1  0.421  0.127  0.801  1.0
  O  O22  1  0.544  0.044  0.088  1.0
  O  O23  1  0.187  0.336  0.362  1.0
  O  O24  1  0.456  0.544  0.500  1.0
  O  O25  1  0.175  0.026  0.362  1.0
  O  O26  1  0.044  0.956  0.500  1.0
  O  O27  1  0.674  0.873  0.294  1.0
  O  O28  1  0.620  0.421  0.294  1.0
  O  O29  1  0.873  0.579  0.199  1.0
  O  O30  1  0.380  0.674  0.801  1.0
[/CIF]
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