The crystal structure described by SrNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   3.958
_cell_length_c   11.662
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.724
_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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.812  1.0
  Nb  Nb2  1  0.000  0.000  0.188  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.159  1.0
  O  O6  1  0.000  0.000  0.654  1.0
  O  O7  1  0.500  0.000  0.841  1.0
  O  O8  1  0.000  0.000  0.346  1.0
  O  O9  1  0.000  0.500  0.159  1.0
  O  O10  1  0.000  0.500  0.841  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by SrNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   3.958
_cell_length_c   11.662
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.724
_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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.812  1.0
  Nb  Nb2  1  0.000  0.000  0.188  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.159  1.0
  O  O6  1  0.000  0.000  0.654  1.0
  O  O7  1  0.500  0.000  0.841  1.0
  O  O8  1  0.000  0.000  0.346  1.0
  O  O9  1  0.000  0.500  0.159  1.0
  O  O10  1  0.000  0.500  0.841  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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