The material described by Ca2Nb2FeO8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(4), and four equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), two equivalent Nb(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OCa3Nb trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Nb2FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.070
_cell_length_b   10.070
_cell_length_c   5.534
_cell_angle_alpha   88.752
_cell_angle_beta   88.752
_cell_angle_gamma   36.712
_symmetry_Int_Tables_number   1
_cell_volume   335.386
_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
  Ca  Ca0  1  0.475  0.109  0.746  1.0
  Ca  Ca1  1  0.891  0.525  0.754  1.0
  Ca  Ca2  1  0.525  0.891  0.254  1.0
  Ca  Ca3  1  0.109  0.475  0.246  1.0
  Nb  Nb4  1  0.264  0.962  0.747  1.0
  Nb  Nb5  1  0.038  0.736  0.753  1.0
  Nb  Nb6  1  0.736  0.038  0.253  1.0
  Nb  Nb7  1  0.962  0.264  0.247  1.0
  Fe  Fe8  1  0.642  0.358  0.750  1.0
  Fe  Fe9  1  0.358  0.642  0.250  1.0
  O  O10  1  0.194  0.949  0.412  1.0
  O  O11  1  0.051  0.806  0.088  1.0
  O  O12  1  0.806  0.051  0.588  1.0
  O  O13  1  0.949  0.194  0.912  1.0
  O  O14  1  0.411  0.706  0.912  1.0
  O  O15  1  0.294  0.589  0.588  1.0
  O  O16  1  0.589  0.294  0.088  1.0
  O  O17  1  0.706  0.411  0.412  1.0
  O  O18  1  0.244  0.124  0.998  1.0
  O  O19  1  0.876  0.756  0.502  1.0
  O  O20  1  0.833  0.539  0.157  1.0
  O  O21  1  0.461  0.167  0.343  1.0
  O  O22  1  0.167  0.461  0.843  1.0
  O  O23  1  0.539  0.833  0.657  1.0
  O  O24  1  0.124  0.244  0.498  1.0
  O  O25  1  0.756  0.876  0.002  1.0
[/CIF]
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The material described by Ca2Nb2FeO8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(4), and four equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), two equivalent Nb(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OCa3Nb trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Nb2FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.070
_cell_length_b   10.070
_cell_length_c   5.534
_cell_angle_alpha   88.752
_cell_angle_beta   88.752
_cell_angle_gamma   36.712
_symmetry_Int_Tables_number   1
_cell_volume   335.386
_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
  Ca  Ca0  1  0.475  0.109  0.746  1.0
  Ca  Ca1  1  0.891  0.525  0.754  1.0
  Ca  Ca2  1  0.525  0.891  0.254  1.0
  Ca  Ca3  1  0.109  0.475  0.246  1.0
  Nb  Nb4  1  0.264  0.962  0.747  1.0
  Nb  Nb5  1  0.038  0.736  0.753  1.0
  Nb  Nb6  1  0.736  0.038  0.253  1.0
  Nb  Nb7  1  0.962  0.264  0.247  1.0
  Fe  Fe8  1  0.642  0.358  0.750  1.0
  Fe  Fe9  1  0.358  0.642  0.250  1.0
  O  O10  1  0.194  0.949  0.412  1.0
  O  O11  1  0.051  0.806  0.088  1.0
  O  O12  1  0.806  0.051  0.588  1.0
  O  O13  1  0.949  0.194  0.912  1.0
  O  O14  1  0.411  0.706  0.912  1.0
  O  O15  1  0.294  0.589  0.588  1.0
  O  O16  1  0.589  0.294  0.088  1.0
  O  O17  1  0.706  0.411  0.412  1.0
  O  O18  1  0.244  0.124  0.998  1.0
  O  O19  1  0.876  0.756  0.502  1.0
  O  O20  1  0.833  0.539  0.157  1.0
  O  O21  1  0.461  0.167  0.343  1.0
  O  O22  1  0.167  0.461  0.843  1.0
  O  O23  1  0.539  0.833  0.657  1.0
  O  O24  1  0.124  0.244  0.498  1.0
  O  O25  1  0.756  0.876  0.002  1.0
[/CIF]
.