The crystal structure described by BaSr2Y6O12 crystallizes in the hexagonal P-6 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded to six equivalent O(1) atoms to form distorted SrO6 pentagonal pyramids that share corners with six equivalent Y(1)O6 octahedra, corners with six equivalent Y(2)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and faces with two equivalent Sr(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 23-78°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Y(2)O6 octahedra, corners with two equivalent Sr(2)O6 pentagonal pyramids, edges with two equivalent Y(1)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, and  an edgeedge with one Sr(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 55-57°. In the second Y site, Y(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form YO6 octahedra that share corners with four equivalent Y(1)O6 octahedra, corners with two equivalent Sr(2)O6 pentagonal pyramids, edges with two equivalent Y(1)O6 octahedra, and edges with two equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), one Y(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 square pyramids. In the second O site, O(2) is bonded to two equivalent Sr(1), one Y(1), and two equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 square pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Y(2), and two equivalent Y(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), and two equivalent Y(2) atoms. is represented by the CIF card [CIF]
data_BaSr2Y6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.466
_cell_length_b   10.416
_cell_length_c   10.416
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.679
_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  0.750  0.000  1.000  1.0
  Sr  Sr1  1  0.750  0.667  0.667  1.0
  Sr  Sr2  1  0.250  0.333  0.333  1.0
  Y  Y3  1  0.250  0.346  0.655  1.0
  Y  Y4  1  0.250  0.999  0.346  1.0
  Y  Y5  1  0.250  0.655  0.999  1.0
  Y  Y6  1  0.750  0.651  0.348  1.0
  Y  Y7  1  0.750  0.001  0.651  1.0
  Y  Y8  1  0.750  0.348  0.001  1.0
  O  O9  1  0.750  0.395  0.477  1.0
  O  O10  1  0.750  0.128  0.395  1.0
  O  O11  1  0.750  0.477  0.128  1.0
  O  O12  1  0.250  0.603  0.523  1.0
  O  O13  1  0.250  0.874  0.603  1.0
  O  O14  1  0.250  0.523  0.874  1.0
  O  O15  1  0.750  0.302  0.809  1.0
  O  O16  1  0.750  0.889  0.302  1.0
  O  O17  1  0.750  0.809  0.889  1.0
  O  O18  1  0.250  0.711  0.185  1.0
  O  O19  1  0.250  0.104  0.711  1.0
  O  O20  1  0.250  0.185  0.104  1.0
[/CIF]
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The crystal structure described by BaSr2Y6O12 crystallizes in the hexagonal P-6 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded to six equivalent O(1) atoms to form distorted SrO6 pentagonal pyramids that share corners with six equivalent Y(1)O6 octahedra, corners with six equivalent Y(2)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and faces with two equivalent Sr(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 23-78°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Y(2)O6 octahedra, corners with two equivalent Sr(2)O6 pentagonal pyramids, edges with two equivalent Y(1)O6 octahedra, edges with two equivalent Y(2)O6 octahedra, and  an edgeedge with one Sr(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 55-57°. In the second Y site, Y(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form YO6 octahedra that share corners with four equivalent Y(1)O6 octahedra, corners with two equivalent Sr(2)O6 pentagonal pyramids, edges with two equivalent Y(1)O6 octahedra, and edges with two equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), one Y(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 square pyramids. In the second O site, O(2) is bonded to two equivalent Sr(1), one Y(1), and two equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 square pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Y(2), and two equivalent Y(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), and two equivalent Y(2) atoms. is represented by the CIF card [CIF]
data_BaSr2Y6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.466
_cell_length_b   10.416
_cell_length_c   10.416
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.679
_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  0.750  0.000  1.000  1.0
  Sr  Sr1  1  0.750  0.667  0.667  1.0
  Sr  Sr2  1  0.250  0.333  0.333  1.0
  Y  Y3  1  0.250  0.346  0.655  1.0
  Y  Y4  1  0.250  0.999  0.346  1.0
  Y  Y5  1  0.250  0.655  0.999  1.0
  Y  Y6  1  0.750  0.651  0.348  1.0
  Y  Y7  1  0.750  0.001  0.651  1.0
  Y  Y8  1  0.750  0.348  0.001  1.0
  O  O9  1  0.750  0.395  0.477  1.0
  O  O10  1  0.750  0.128  0.395  1.0
  O  O11  1  0.750  0.477  0.128  1.0
  O  O12  1  0.250  0.603  0.523  1.0
  O  O13  1  0.250  0.874  0.603  1.0
  O  O14  1  0.250  0.523  0.874  1.0
  O  O15  1  0.750  0.302  0.809  1.0
  O  O16  1  0.750  0.889  0.302  1.0
  O  O17  1  0.750  0.809  0.889  1.0
  O  O18  1  0.250  0.711  0.185  1.0
  O  O19  1  0.250  0.104  0.711  1.0
  O  O20  1  0.250  0.185  0.104  1.0
[/CIF]
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