The compound described by Ba2V2FeHO9 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), three equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second V site, V(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Fe(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2FeHO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.268
_cell_length_b   8.021
_cell_length_c   9.321
_cell_angle_alpha   112.935
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.535
_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
  Ba  Ba0  1  0.750  0.320  0.411  1.0
  Ba  Ba1  1  0.250  0.680  0.589  1.0
  Ba  Ba2  1  0.750  0.735  0.246  1.0
  Ba  Ba3  1  0.250  0.265  0.754  1.0
  V  V4  1  0.250  0.046  0.333  1.0
  V  V5  1  0.750  0.954  0.667  1.0
  V  V6  1  0.750  0.565  0.827  1.0
  V  V7  1  0.250  0.435  0.173  1.0
  Fe  Fe8  1  0.500  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  H  H10  1  0.750  0.265  0.019  1.0
  H  H11  1  0.250  0.735  0.981  1.0
  O  O12  1  0.487  0.003  0.217  1.0
  O  O13  1  0.987  0.997  0.783  1.0
  O  O14  1  0.513  0.997  0.783  1.0
  O  O15  1  0.013  0.003  0.217  1.0
  O  O16  1  0.530  0.501  0.707  1.0
  O  O17  1  0.030  0.499  0.293  1.0
  O  O18  1  0.470  0.499  0.293  1.0
  O  O19  1  0.970  0.501  0.707  1.0
  O  O20  1  0.750  0.809  0.951  1.0
  O  O21  1  0.250  0.191  0.049  1.0
  O  O22  1  0.250  0.268  0.458  1.0
  O  O23  1  0.750  0.732  0.542  1.0
  O  O24  1  0.750  0.175  0.069  1.0
  O  O25  1  0.250  0.825  0.931  1.0
  O  O26  1  0.250  0.921  0.445  1.0
  O  O27  1  0.750  0.079  0.555  1.0
  O  O28  1  0.750  0.450  0.949  1.0
  O  O29  1  0.250  0.550  0.051  1.0
[/CIF]
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The compound described by Ba2V2FeHO9 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), three equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second V site, V(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Fe(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2V2FeHO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.268
_cell_length_b   8.021
_cell_length_c   9.321
_cell_angle_alpha   112.935
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.535
_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
  Ba  Ba0  1  0.750  0.320  0.411  1.0
  Ba  Ba1  1  0.250  0.680  0.589  1.0
  Ba  Ba2  1  0.750  0.735  0.246  1.0
  Ba  Ba3  1  0.250  0.265  0.754  1.0
  V  V4  1  0.250  0.046  0.333  1.0
  V  V5  1  0.750  0.954  0.667  1.0
  V  V6  1  0.750  0.565  0.827  1.0
  V  V7  1  0.250  0.435  0.173  1.0
  Fe  Fe8  1  0.500  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  H  H10  1  0.750  0.265  0.019  1.0
  H  H11  1  0.250  0.735  0.981  1.0
  O  O12  1  0.487  0.003  0.217  1.0
  O  O13  1  0.987  0.997  0.783  1.0
  O  O14  1  0.513  0.997  0.783  1.0
  O  O15  1  0.013  0.003  0.217  1.0
  O  O16  1  0.530  0.501  0.707  1.0
  O  O17  1  0.030  0.499  0.293  1.0
  O  O18  1  0.470  0.499  0.293  1.0
  O  O19  1  0.970  0.501  0.707  1.0
  O  O20  1  0.750  0.809  0.951  1.0
  O  O21  1  0.250  0.191  0.049  1.0
  O  O22  1  0.250  0.268  0.458  1.0
  O  O23  1  0.750  0.732  0.542  1.0
  O  O24  1  0.750  0.175  0.069  1.0
  O  O25  1  0.250  0.825  0.931  1.0
  O  O26  1  0.250  0.921  0.445  1.0
  O  O27  1  0.750  0.079  0.555  1.0
  O  O28  1  0.750  0.450  0.949  1.0
  O  O29  1  0.250  0.550  0.051  1.0
[/CIF]
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