The compound described by Sr3BPO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded to two equivalent P(1) and six equivalent O(1) atoms to form corner-sharing SrP2O6 hexagonal bipyramids. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Sr(2) and six equivalent Sr(1) atoms. O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and one B(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4B trigonal bipyramids. is represented by the CIF card [CIF]
data_Sr3BPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   5.309
_cell_length_c   12.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   311.957
_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
  Sr  Sr0  1  0.333  0.667  0.400  1.0
  Sr  Sr1  1  0.000  0.000  0.250  1.0
  Sr  Sr2  1  0.000  0.000  0.750  1.0
  Sr  Sr3  1  0.667  0.333  0.900  1.0
  Sr  Sr4  1  0.667  0.333  0.600  1.0
  Sr  Sr5  1  0.333  0.667  0.100  1.0
  B  B6  1  0.333  0.667  0.750  1.0
  B  B7  1  0.667  0.333  0.250  1.0
  P  P8  1  0.000  0.000  0.000  1.0
  P  P9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.516  0.484  0.250  1.0
  O  O11  1  0.969  0.484  0.250  1.0
  O  O12  1  0.484  0.969  0.750  1.0
  O  O13  1  0.516  0.031  0.250  1.0
  O  O14  1  0.031  0.516  0.750  1.0
  O  O15  1  0.484  0.516  0.750  1.0
[/CIF]
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The compound described by Sr3BPO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded to two equivalent P(1) and six equivalent O(1) atoms to form corner-sharing SrP2O6 hexagonal bipyramids. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Sr(2) and six equivalent Sr(1) atoms. O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and one B(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4B trigonal bipyramids. is represented by the CIF card [CIF]
data_Sr3BPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   5.309
_cell_length_c   12.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   311.957
_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
  Sr  Sr0  1  0.333  0.667  0.400  1.0
  Sr  Sr1  1  0.000  0.000  0.250  1.0
  Sr  Sr2  1  0.000  0.000  0.750  1.0
  Sr  Sr3  1  0.667  0.333  0.900  1.0
  Sr  Sr4  1  0.667  0.333  0.600  1.0
  Sr  Sr5  1  0.333  0.667  0.100  1.0
  B  B6  1  0.333  0.667  0.750  1.0
  B  B7  1  0.667  0.333  0.250  1.0
  P  P8  1  0.000  0.000  0.000  1.0
  P  P9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.516  0.484  0.250  1.0
  O  O11  1  0.969  0.484  0.250  1.0
  O  O12  1  0.484  0.969  0.750  1.0
  O  O13  1  0.516  0.031  0.250  1.0
  O  O14  1  0.031  0.516  0.750  1.0
  O  O15  1  0.484  0.516  0.750  1.0
[/CIF]
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