The compound described by Ba3Cr2O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(6), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(6), one O(7), and one O(8) atom. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2) and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Ba3Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.968
_cell_length_b   7.974
_cell_length_c   7.975
_cell_angle_alpha   43.048
_cell_angle_beta   43.031
_cell_angle_gamma   43.019
_symmetry_Int_Tables_number   1
_cell_volume   213.899
_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  0.793  0.793  0.794  1.0
  Ba  Ba1  1  0.207  0.206  0.206  1.0
  Ba  Ba2  1  0.998  0.006  0.996  1.0
  Cr  Cr3  1  0.592  0.594  0.592  1.0
  Cr  Cr4  1  0.407  0.409  0.406  1.0
  O  O5  1  0.677  0.662  0.676  1.0
  O  O6  1  0.330  0.319  0.336  1.0
  O  O7  1  0.270  0.275  0.756  1.0
  O  O8  1  0.277  0.756  0.273  1.0
  O  O9  1  0.756  0.278  0.269  1.0
  O  O10  1  0.727  0.244  0.729  1.0
  O  O11  1  0.722  0.730  0.244  1.0
  O  O12  1  0.243  0.729  0.723  1.0
[/CIF]
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The compound described by Ba3Cr2O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(6), one O(7), one O(8), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(6), one O(7), and one O(8) atom. In the second Cr site, Cr(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2) and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Ba3Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.968
_cell_length_b   7.974
_cell_length_c   7.975
_cell_angle_alpha   43.048
_cell_angle_beta   43.031
_cell_angle_gamma   43.019
_symmetry_Int_Tables_number   1
_cell_volume   213.899
_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  0.793  0.793  0.794  1.0
  Ba  Ba1  1  0.207  0.206  0.206  1.0
  Ba  Ba2  1  0.998  0.006  0.996  1.0
  Cr  Cr3  1  0.592  0.594  0.592  1.0
  Cr  Cr4  1  0.407  0.409  0.406  1.0
  O  O5  1  0.677  0.662  0.676  1.0
  O  O6  1  0.330  0.319  0.336  1.0
  O  O7  1  0.270  0.275  0.756  1.0
  O  O8  1  0.277  0.756  0.273  1.0
  O  O9  1  0.756  0.278  0.269  1.0
  O  O10  1  0.727  0.244  0.729  1.0
  O  O11  1  0.722  0.730  0.244  1.0
  O  O12  1  0.243  0.729  0.723  1.0
[/CIF]
.