The compound described by Ba2Cr7O14 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent O(2) and nine equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Cr(1)O4 tetrahedra, edges with three equivalent Cr(3)O6 octahedra, edges with three equivalent Cr(1)O4 tetrahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Cr(2)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1) and three equivalent O(3) atoms to form CrO4 tetrahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the second Cr site, Cr(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Cr(3)O6 octahedra, corners with three equivalent Cr(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. In the third Cr site, Cr(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Cr(1), and one Cr(2) atom. In the second O site, O(1) is bonded to one Cr(1) and three equivalent Cr(3) atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cr(2), and two equivalent Cr(3) atoms. is represented by the CIF file [CIF]
data_Ba2Cr7O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.956
_cell_length_b   9.956
_cell_length_c   9.956
_cell_angle_alpha   34.396
_cell_angle_beta   34.396
_cell_angle_gamma   34.396
_symmetry_Int_Tables_number   1
_cell_volume   280.875
_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  0.711  0.711  0.711  1.0
  Ba  Ba1  1  0.289  0.289  0.289  1.0
  Cr  Cr2  1  0.938  0.938  0.938  1.0
  Cr  Cr3  1  0.062  0.062  0.062  1.0
  Cr  Cr4  1  0.573  0.573  0.573  1.0
  Cr  Cr5  1  0.427  0.427  0.427  1.0
  Cr  Cr6  1  0.500  0.000  0.000  1.0
  Cr  Cr7  1  0.000  0.500  0.000  1.0
  Cr  Cr8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.871  0.871  0.871  1.0
  O  O10  1  0.129  0.129  0.129  1.0
  O  O11  1  0.364  0.364  0.887  1.0
  O  O12  1  0.887  0.364  0.364  1.0
  O  O13  1  0.364  0.887  0.364  1.0
  O  O14  1  0.636  0.113  0.636  1.0
  O  O15  1  0.636  0.636  0.113  1.0
  O  O16  1  0.113  0.636  0.636  1.0
  O  O17  1  0.219  0.219  0.707  1.0
  O  O18  1  0.293  0.781  0.781  1.0
  O  O19  1  0.781  0.781  0.293  1.0
  O  O20  1  0.781  0.293  0.781  1.0
  O  O21  1  0.219  0.707  0.219  1.0
  O  O22  1  0.707  0.219  0.219  1.0
[/CIF]
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The compound described by Ba2Cr7O14 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to three equivalent O(2) and nine equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Cr(1)O4 tetrahedra, edges with three equivalent Cr(3)O6 octahedra, edges with three equivalent Cr(1)O4 tetrahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Cr(2)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1) and three equivalent O(3) atoms to form CrO4 tetrahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the second Cr site, Cr(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Cr(3)O6 octahedra, corners with three equivalent Cr(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. In the third Cr site, Cr(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Cr(2)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Cr(1), and one Cr(2) atom. In the second O site, O(1) is bonded to one Cr(1) and three equivalent Cr(3) atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Cr(2), and two equivalent Cr(3) atoms. is represented by the CIF file [CIF]
data_Ba2Cr7O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.956
_cell_length_b   9.956
_cell_length_c   9.956
_cell_angle_alpha   34.396
_cell_angle_beta   34.396
_cell_angle_gamma   34.396
_symmetry_Int_Tables_number   1
_cell_volume   280.875
_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  0.711  0.711  0.711  1.0
  Ba  Ba1  1  0.289  0.289  0.289  1.0
  Cr  Cr2  1  0.938  0.938  0.938  1.0
  Cr  Cr3  1  0.062  0.062  0.062  1.0
  Cr  Cr4  1  0.573  0.573  0.573  1.0
  Cr  Cr5  1  0.427  0.427  0.427  1.0
  Cr  Cr6  1  0.500  0.000  0.000  1.0
  Cr  Cr7  1  0.000  0.500  0.000  1.0
  Cr  Cr8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.871  0.871  0.871  1.0
  O  O10  1  0.129  0.129  0.129  1.0
  O  O11  1  0.364  0.364  0.887  1.0
  O  O12  1  0.887  0.364  0.364  1.0
  O  O13  1  0.364  0.887  0.364  1.0
  O  O14  1  0.636  0.113  0.636  1.0
  O  O15  1  0.636  0.636  0.113  1.0
  O  O16  1  0.113  0.636  0.636  1.0
  O  O17  1  0.219  0.219  0.707  1.0
  O  O18  1  0.293  0.781  0.781  1.0
  O  O19  1  0.781  0.781  0.293  1.0
  O  O20  1  0.781  0.293  0.781  1.0
  O  O21  1  0.219  0.707  0.219  1.0
  O  O22  1  0.707  0.219  0.219  1.0
[/CIF]
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