The material structure described by Ba5Cr5O14 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), four equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Cr(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(2), two equivalent O(3), three equivalent O(4), and six equivalent O(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with three equivalent Cr(2)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Cr site, Cr(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra,  a faceface with one Ba(1)O12 cuboctahedra, and  a faceface with one Cr(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form face-sharing CrO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded to one Ba(2), three equivalent Ba(3), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Cr(2), and one Cr(3) atom. is represented by the CIF file [CIF]
data_Ba5Cr5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.839
_cell_length_b   5.823
_cell_length_c   12.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.215
_cell_angle_gamma   119.908
_symmetry_Int_Tables_number   1
_cell_volume   360.728
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.334  0.667  0.770  1.0
  Ba  Ba2  1  0.666  0.333  0.230  1.0
  Ba  Ba3  1  0.335  0.667  0.423  1.0
  Ba  Ba4  1  0.665  0.333  0.577  1.0
  Cr  Cr5  1  0.333  0.667  0.134  1.0
  Cr  Cr6  1  0.667  0.333  0.866  1.0
  Cr  Cr7  1  0.003  0.002  0.289  1.0
  Cr  Cr8  1  0.997  0.998  0.711  1.0
  Cr  Cr9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.333  0.667  0.994  1.0
  O  O11  1  0.667  0.333  0.006  1.0
  O  O12  1  0.669  0.834  0.192  1.0
  O  O13  1  0.165  0.834  0.192  1.0
  O  O14  1  0.165  0.331  0.192  1.0
  O  O15  1  0.331  0.166  0.808  1.0
  O  O16  1  0.835  0.166  0.808  1.0
  O  O17  1  0.835  0.669  0.808  1.0
  O  O18  1  0.697  0.849  0.603  1.0
  O  O19  1  0.148  0.852  0.601  1.0
  O  O20  1  0.148  0.297  0.601  1.0
  O  O21  1  0.303  0.151  0.397  1.0
  O  O22  1  0.852  0.148  0.399  1.0
  O  O23  1  0.852  0.703  0.399  1.0
[/CIF]
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The material structure described by Ba5Cr5O14 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), four equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Cr(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(2), two equivalent O(3), three equivalent O(4), and six equivalent O(5) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with three equivalent Cr(2)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Cr site, Cr(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra,  a faceface with one Ba(1)O12 cuboctahedra, and  a faceface with one Cr(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form face-sharing CrO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded to one Ba(2), three equivalent Ba(3), one Cr(2), and one Cr(3) atom to form a mixture of distorted corner and edge-sharing OBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Cr(2), and one Cr(3) atom. is represented by the CIF file [CIF]
data_Ba5Cr5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.839
_cell_length_b   5.823
_cell_length_c   12.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.215
_cell_angle_gamma   119.908
_symmetry_Int_Tables_number   1
_cell_volume   360.728
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.334  0.667  0.770  1.0
  Ba  Ba2  1  0.666  0.333  0.230  1.0
  Ba  Ba3  1  0.335  0.667  0.423  1.0
  Ba  Ba4  1  0.665  0.333  0.577  1.0
  Cr  Cr5  1  0.333  0.667  0.134  1.0
  Cr  Cr6  1  0.667  0.333  0.866  1.0
  Cr  Cr7  1  0.003  0.002  0.289  1.0
  Cr  Cr8  1  0.997  0.998  0.711  1.0
  Cr  Cr9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.333  0.667  0.994  1.0
  O  O11  1  0.667  0.333  0.006  1.0
  O  O12  1  0.669  0.834  0.192  1.0
  O  O13  1  0.165  0.834  0.192  1.0
  O  O14  1  0.165  0.331  0.192  1.0
  O  O15  1  0.331  0.166  0.808  1.0
  O  O16  1  0.835  0.166  0.808  1.0
  O  O17  1  0.835  0.669  0.808  1.0
  O  O18  1  0.697  0.849  0.603  1.0
  O  O19  1  0.148  0.852  0.601  1.0
  O  O20  1  0.148  0.297  0.601  1.0
  O  O21  1  0.303  0.151  0.397  1.0
  O  O22  1  0.852  0.148  0.399  1.0
  O  O23  1  0.852  0.703  0.399  1.0
[/CIF]
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