The material structure described by BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. Sr(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-28°. W(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-28°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-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 4-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(1) atom. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.931
_cell_length_c   5.986
_cell_angle_alpha   60.226
_cell_angle_beta   60.226
_cell_angle_gamma   60.321
_symmetry_Int_Tables_number   1
_cell_volume   149.750
_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
  Ba  Ba0  1  0.751  0.751  0.246  1.0
  Sr  Sr1  1  0.248  0.248  0.768  1.0
  Ca  Ca2  1  0.001  0.001  0.500  1.0
  W  W3  1  0.500  0.500  0.999  1.0
  O  O4  1  0.298  0.780  0.177  1.0
  O  O5  1  0.236  0.683  0.804  1.0
  O  O6  1  0.683  0.236  0.804  1.0
  O  O7  1  0.780  0.298  0.177  1.0
  O  O8  1  0.275  0.275  0.311  1.0
  O  O9  1  0.728  0.728  0.713  1.0
[/CIF]
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The material structure described by BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. Sr(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-28°. W(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-28°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-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 4-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(1) atom. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.931
_cell_length_c   5.986
_cell_angle_alpha   60.226
_cell_angle_beta   60.226
_cell_angle_gamma   60.321
_symmetry_Int_Tables_number   1
_cell_volume   149.750
_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
  Ba  Ba0  1  0.751  0.751  0.246  1.0
  Sr  Sr1  1  0.248  0.248  0.768  1.0
  Ca  Ca2  1  0.001  0.001  0.500  1.0
  W  W3  1  0.500  0.500  0.999  1.0
  O  O4  1  0.298  0.780  0.177  1.0
  O  O5  1  0.236  0.683  0.804  1.0
  O  O6  1  0.683  0.236  0.804  1.0
  O  O7  1  0.780  0.298  0.177  1.0
  O  O8  1  0.275  0.275  0.311  1.0
  O  O9  1  0.728  0.728  0.713  1.0
[/CIF]
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