The structure described by Ba3NbFe3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Si(1) is bonded to one O(3) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. is represented by the CIF card [CIF]
data_Ba3NbFe3(SiO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.704
_cell_length_b   8.704
_cell_length_c   5.319
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   349.016
_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  0.571  0.571  0.000  1.0
  Ba  Ba1  1  0.429  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.429  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.744  0.500  1.0
  Fe  Fe5  1  0.256  0.256  0.500  1.0
  Fe  Fe6  1  0.744  0.000  0.500  1.0
  Si  Si7  1  0.667  0.333  0.477  1.0
  Si  Si8  1  0.333  0.667  0.523  1.0
  O  O9  1  0.176  0.699  0.648  1.0
  O  O10  1  0.523  0.824  0.648  1.0
  O  O11  1  0.477  0.301  0.352  1.0
  O  O12  1  0.888  0.783  0.776  1.0
  O  O13  1  0.333  0.667  0.220  1.0
  O  O14  1  0.112  0.895  0.224  1.0
  O  O15  1  0.301  0.477  0.648  1.0
  O  O16  1  0.217  0.105  0.776  1.0
  O  O17  1  0.105  0.217  0.224  1.0
  O  O18  1  0.667  0.333  0.780  1.0
  O  O19  1  0.824  0.523  0.352  1.0
  O  O20  1  0.699  0.176  0.352  1.0
  O  O21  1  0.783  0.888  0.224  1.0
  O  O22  1  0.895  0.112  0.776  1.0
[/CIF]
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The structure described by Ba3NbFe3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Si(1) is bonded to one O(3) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. is represented by the CIF card [CIF]
data_Ba3NbFe3(SiO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.704
_cell_length_b   8.704
_cell_length_c   5.319
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   349.016
_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  0.571  0.571  0.000  1.0
  Ba  Ba1  1  0.429  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.429  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.744  0.500  1.0
  Fe  Fe5  1  0.256  0.256  0.500  1.0
  Fe  Fe6  1  0.744  0.000  0.500  1.0
  Si  Si7  1  0.667  0.333  0.477  1.0
  Si  Si8  1  0.333  0.667  0.523  1.0
  O  O9  1  0.176  0.699  0.648  1.0
  O  O10  1  0.523  0.824  0.648  1.0
  O  O11  1  0.477  0.301  0.352  1.0
  O  O12  1  0.888  0.783  0.776  1.0
  O  O13  1  0.333  0.667  0.220  1.0
  O  O14  1  0.112  0.895  0.224  1.0
  O  O15  1  0.301  0.477  0.648  1.0
  O  O16  1  0.217  0.105  0.776  1.0
  O  O17  1  0.105  0.217  0.224  1.0
  O  O18  1  0.667  0.333  0.780  1.0
  O  O19  1  0.824  0.523  0.352  1.0
  O  O20  1  0.699  0.176  0.352  1.0
  O  O21  1  0.783  0.888  0.224  1.0
  O  O22  1  0.895  0.112  0.776  1.0
[/CIF]
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