The structure described by BaCaWSnO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CaO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-30°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. Sn(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ca(1), one W(1), and one Sn(1) atom to form distorted OBaCaSnW trigonal pyramids that share corners with two equivalent O(2)Ba2CaW trigonal pyramids and corners with two equivalent O(1)BaCaSnW trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ba(1), one Ca(2), and one W(2) atom to form distorted OBa2CaW trigonal pyramids that share corners with two equivalent O(2)Ba2CaW trigonal pyramids, corners with two equivalent O(1)BaCaSnW trigonal pyramids, and  an edgeedge with one O(2)Ba2CaW trigonal pyramid. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(2), one W(2), and one Sn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(2), one W(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one W(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_BaCaSnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.959
_cell_length_c   8.478
_cell_angle_alpha   89.868
_cell_angle_beta   89.825
_cell_angle_gamma   90.666
_symmetry_Int_Tables_number   1
_cell_volume   299.355
_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
  Ba  Ba0  1  0.505  0.523  0.251  1.0
  Ba  Ba1  1  0.495  0.477  0.749  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.500  1.0
  Sn  Sn4  1  0.005  0.026  0.254  1.0
  Sn  Sn5  1  0.995  0.974  0.746  1.0
  W  W6  1  0.500  0.000  0.000  1.0
  W  W7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.242  0.190  0.948  1.0
  O  O9  1  0.267  0.690  0.519  1.0
  O  O10  1  0.758  0.810  0.052  1.0
  O  O11  1  0.733  0.310  0.481  1.0
  O  O12  1  0.313  0.736  0.969  1.0
  O  O13  1  0.184  0.231  0.542  1.0
  O  O14  1  0.687  0.264  0.031  1.0
  O  O15  1  0.816  0.769  0.458  1.0
  O  O16  1  0.405  0.002  0.226  1.0
  O  O17  1  0.054  0.465  0.273  1.0
  O  O18  1  0.595  0.998  0.774  1.0
  O  O19  1  0.946  0.535  0.727  1.0
[/CIF]
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The structure described by BaCaWSnO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CaO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-30°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. Sn(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ca(1), one W(1), and one Sn(1) atom to form distorted OBaCaSnW trigonal pyramids that share corners with two equivalent O(2)Ba2CaW trigonal pyramids and corners with two equivalent O(1)BaCaSnW trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ba(1), one Ca(2), and one W(2) atom to form distorted OBa2CaW trigonal pyramids that share corners with two equivalent O(2)Ba2CaW trigonal pyramids, corners with two equivalent O(1)BaCaSnW trigonal pyramids, and  an edgeedge with one O(2)Ba2CaW trigonal pyramid. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(2), one W(2), and one Sn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(2), one W(1), and one Sn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one W(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_BaCaSnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.959
_cell_length_c   8.478
_cell_angle_alpha   89.868
_cell_angle_beta   89.825
_cell_angle_gamma   90.666
_symmetry_Int_Tables_number   1
_cell_volume   299.355
_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
  Ba  Ba0  1  0.505  0.523  0.251  1.0
  Ba  Ba1  1  0.495  0.477  0.749  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.500  1.0
  Sn  Sn4  1  0.005  0.026  0.254  1.0
  Sn  Sn5  1  0.995  0.974  0.746  1.0
  W  W6  1  0.500  0.000  0.000  1.0
  W  W7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.242  0.190  0.948  1.0
  O  O9  1  0.267  0.690  0.519  1.0
  O  O10  1  0.758  0.810  0.052  1.0
  O  O11  1  0.733  0.310  0.481  1.0
  O  O12  1  0.313  0.736  0.969  1.0
  O  O13  1  0.184  0.231  0.542  1.0
  O  O14  1  0.687  0.264  0.031  1.0
  O  O15  1  0.816  0.769  0.458  1.0
  O  O16  1  0.405  0.002  0.226  1.0
  O  O17  1  0.054  0.465  0.273  1.0
  O  O18  1  0.595  0.998  0.774  1.0
  O  O19  1  0.946  0.535  0.727  1.0
[/CIF]
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