The compound described by CaSn2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Sn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Sn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSn2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.273
_cell_length_b   9.172
_cell_length_c   7.081
_cell_angle_alpha   77.216
_cell_angle_beta   60.547
_cell_angle_gamma   42.237
_symmetry_Int_Tables_number   1
_cell_volume   378.712
_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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.750  0.250  0.250  1.0
  Sn  Sn2  1  0.380  0.874  0.363  1.0
  Sn  Sn3  1  0.383  0.363  0.874  1.0
  Sn  Sn4  1  0.376  0.870  0.867  1.0
  Sn  Sn5  1  0.887  0.867  0.870  1.0
  P  P6  1  0.549  0.039  0.451  1.0
  P  P7  1  0.211  0.701  0.289  1.0
  P  P8  1  0.961  0.451  0.039  1.0
  P  P9  1  0.799  0.289  0.701  1.0
  O  O10  1  0.731  0.571  0.245  1.0
  O  O11  1  0.184  0.660  0.825  1.0
  O  O12  1  0.664  0.311  0.629  1.0
  O  O13  1  0.005  0.796  0.519  1.0
  O  O14  1  0.072  0.225  0.947  1.0
  O  O15  1  0.099  0.422  0.114  1.0
  O  O16  1  0.590  0.066  0.919  1.0
  O  O17  1  0.331  0.825  0.660  1.0
  O  O18  1  0.425  0.919  0.066  1.0
  O  O19  1  0.025  0.178  0.494  1.0
  O  O20  1  0.454  0.245  0.571  1.0
  O  O21  1  0.303  0.494  0.178  1.0
  O  O22  1  0.756  0.947  0.225  1.0
  O  O23  1  0.828  0.151  0.884  1.0
  O  O24  1  0.366  0.114  0.422  1.0
  O  O25  1  0.136  0.884  0.151  1.0
  O  O26  1  0.621  0.855  0.586  1.0
  O  O27  1  0.395  0.629  0.311  1.0
  O  O28  1  0.679  0.519  0.796  1.0
  O  O29  1  0.939  0.586  0.855  1.0
[/CIF]
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The compound described by CaSn2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Sn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Sn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSn2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.273
_cell_length_b   9.172
_cell_length_c   7.081
_cell_angle_alpha   77.216
_cell_angle_beta   60.547
_cell_angle_gamma   42.237
_symmetry_Int_Tables_number   1
_cell_volume   378.712
_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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.750  0.250  0.250  1.0
  Sn  Sn2  1  0.380  0.874  0.363  1.0
  Sn  Sn3  1  0.383  0.363  0.874  1.0
  Sn  Sn4  1  0.376  0.870  0.867  1.0
  Sn  Sn5  1  0.887  0.867  0.870  1.0
  P  P6  1  0.549  0.039  0.451  1.0
  P  P7  1  0.211  0.701  0.289  1.0
  P  P8  1  0.961  0.451  0.039  1.0
  P  P9  1  0.799  0.289  0.701  1.0
  O  O10  1  0.731  0.571  0.245  1.0
  O  O11  1  0.184  0.660  0.825  1.0
  O  O12  1  0.664  0.311  0.629  1.0
  O  O13  1  0.005  0.796  0.519  1.0
  O  O14  1  0.072  0.225  0.947  1.0
  O  O15  1  0.099  0.422  0.114  1.0
  O  O16  1  0.590  0.066  0.919  1.0
  O  O17  1  0.331  0.825  0.660  1.0
  O  O18  1  0.425  0.919  0.066  1.0
  O  O19  1  0.025  0.178  0.494  1.0
  O  O20  1  0.454  0.245  0.571  1.0
  O  O21  1  0.303  0.494  0.178  1.0
  O  O22  1  0.756  0.947  0.225  1.0
  O  O23  1  0.828  0.151  0.884  1.0
  O  O24  1  0.366  0.114  0.422  1.0
  O  O25  1  0.136  0.884  0.151  1.0
  O  O26  1  0.621  0.855  0.586  1.0
  O  O27  1  0.395  0.629  0.311  1.0
  O  O28  1  0.679  0.519  0.796  1.0
  O  O29  1  0.939  0.586  0.855  1.0
[/CIF]
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