The compound described by CrNbO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing CrO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Nb(1), one Cr(1), and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(2) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Nb(1), one Nb(2), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_NbCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.507
_cell_length_b   6.507
_cell_length_c   7.775
_cell_angle_alpha   72.650
_cell_angle_beta   107.350
_cell_angle_gamma   95.068
_symmetry_Int_Tables_number   1
_cell_volume   299.929
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.224  0.776  0.859  1.0
  Nb  Nb1  1  0.776  0.224  0.141  1.0
  Nb  Nb2  1  0.223  0.223  0.500  1.0
  Nb  Nb3  1  0.777  0.777  0.500  1.0
  Cr  Cr4  1  0.181  0.819  0.341  1.0
  Cr  Cr5  1  0.819  0.181  0.659  1.0
  Cr  Cr6  1  0.181  0.181  0.000  1.0
  Cr  Cr7  1  0.819  0.819  0.000  1.0
  O  O8  1  0.153  0.847  0.578  1.0
  O  O9  1  0.847  0.153  0.422  1.0
  O  O10  1  0.147  0.853  0.070  1.0
  O  O11  1  0.853  0.147  0.930  1.0
  O  O12  1  0.513  0.818  0.925  1.0
  O  O13  1  0.182  0.487  0.925  1.0
  O  O14  1  0.818  0.513  0.075  1.0
  O  O15  1  0.487  0.182  0.075  1.0
  O  O16  1  0.182  0.512  0.415  1.0
  O  O17  1  0.488  0.818  0.415  1.0
  O  O18  1  0.512  0.182  0.585  1.0
  O  O19  1  0.818  0.488  0.585  1.0
  O  O20  1  0.848  0.853  0.747  1.0
  O  O21  1  0.147  0.152  0.747  1.0
  O  O22  1  0.853  0.848  0.253  1.0
  O  O23  1  0.152  0.147  0.253  1.0
[/CIF]
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The compound described by CrNbO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing CrO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Nb(1), one Cr(1), and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(2) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Nb(1), one Nb(2), one Cr(1), and one Cr(2) atom. is represented by the CIF file [CIF]
data_NbCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.507
_cell_length_b   6.507
_cell_length_c   7.775
_cell_angle_alpha   72.650
_cell_angle_beta   107.350
_cell_angle_gamma   95.068
_symmetry_Int_Tables_number   1
_cell_volume   299.929
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.224  0.776  0.859  1.0
  Nb  Nb1  1  0.776  0.224  0.141  1.0
  Nb  Nb2  1  0.223  0.223  0.500  1.0
  Nb  Nb3  1  0.777  0.777  0.500  1.0
  Cr  Cr4  1  0.181  0.819  0.341  1.0
  Cr  Cr5  1  0.819  0.181  0.659  1.0
  Cr  Cr6  1  0.181  0.181  0.000  1.0
  Cr  Cr7  1  0.819  0.819  0.000  1.0
  O  O8  1  0.153  0.847  0.578  1.0
  O  O9  1  0.847  0.153  0.422  1.0
  O  O10  1  0.147  0.853  0.070  1.0
  O  O11  1  0.853  0.147  0.930  1.0
  O  O12  1  0.513  0.818  0.925  1.0
  O  O13  1  0.182  0.487  0.925  1.0
  O  O14  1  0.818  0.513  0.075  1.0
  O  O15  1  0.487  0.182  0.075  1.0
  O  O16  1  0.182  0.512  0.415  1.0
  O  O17  1  0.488  0.818  0.415  1.0
  O  O18  1  0.512  0.182  0.585  1.0
  O  O19  1  0.818  0.488  0.585  1.0
  O  O20  1  0.848  0.853  0.747  1.0
  O  O21  1  0.147  0.152  0.747  1.0
  O  O22  1  0.853  0.848  0.253  1.0
  O  O23  1  0.152  0.147  0.253  1.0
[/CIF]
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