The compound described by BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) 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 18-24°. 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 20-23°. 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 18-24°. 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 21-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(2), and one W(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(2), and one W(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Ca(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.975
_cell_length_c   8.424
_cell_angle_alpha   89.538
_cell_angle_beta   90.336
_cell_angle_gamma   89.720
_symmetry_Int_Tables_number   1
_cell_volume   299.804
_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  0.997  0.022  0.249  1.0
  Ba  Ba1  1  0.003  0.978  0.751  1.0
  Sr  Sr2  1  0.504  0.534  0.249  1.0
  Sr  Sr3  1  0.496  0.466  0.751  1.0
  Ca  Ca4  1  0.000  0.500  0.000  1.0
  Ca  Ca5  1  0.500  0.000  0.500  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  0.200  0.974  1.0
  O  O9  1  0.258  0.696  0.540  1.0
  O  O10  1  0.758  0.800  0.026  1.0
  O  O11  1  0.742  0.304  0.460  1.0
  O  O12  1  0.309  0.737  0.962  1.0
  O  O13  1  0.199  0.242  0.535  1.0
  O  O14  1  0.691  0.263  0.038  1.0
  O  O15  1  0.801  0.758  0.465  1.0
  O  O16  1  0.445  0.970  0.228  1.0
  O  O17  1  0.075  0.497  0.273  1.0
  O  O18  1  0.555  0.030  0.772  1.0
  O  O19  1  0.925  0.503  0.727  1.0
[/CIF]
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The compound described by BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) 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 18-24°. 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 20-23°. 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 18-24°. 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 21-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(2), and one W(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(2), and one W(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Ca(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.975
_cell_length_c   8.424
_cell_angle_alpha   89.538
_cell_angle_beta   90.336
_cell_angle_gamma   89.720
_symmetry_Int_Tables_number   1
_cell_volume   299.804
_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  0.997  0.022  0.249  1.0
  Ba  Ba1  1  0.003  0.978  0.751  1.0
  Sr  Sr2  1  0.504  0.534  0.249  1.0
  Sr  Sr3  1  0.496  0.466  0.751  1.0
  Ca  Ca4  1  0.000  0.500  0.000  1.0
  Ca  Ca5  1  0.500  0.000  0.500  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  0.200  0.974  1.0
  O  O9  1  0.258  0.696  0.540  1.0
  O  O10  1  0.758  0.800  0.026  1.0
  O  O11  1  0.742  0.304  0.460  1.0
  O  O12  1  0.309  0.737  0.962  1.0
  O  O13  1  0.199  0.242  0.535  1.0
  O  O14  1  0.691  0.263  0.038  1.0
  O  O15  1  0.801  0.758  0.465  1.0
  O  O16  1  0.445  0.970  0.228  1.0
  O  O17  1  0.075  0.497  0.273  1.0
  O  O18  1  0.555  0.030  0.772  1.0
  O  O19  1  0.925  0.503  0.727  1.0
[/CIF]
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