The material described by Cs6Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CrO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(3), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), three equivalent Cs(3), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Cs6Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.246
_cell_length_b   9.819
_cell_length_c   9.892
_cell_angle_alpha   89.998
_cell_angle_beta   90.899
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   703.686
_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
  Cs  Cs0  1  0.623  0.286  0.720  1.0
  Cs  Cs1  1  0.877  0.786  0.780  1.0
  Cs  Cs2  1  0.377  0.714  0.280  1.0
  Cs  Cs3  1  0.123  0.214  0.220  1.0
  Cs  Cs4  1  0.252  0.974  0.549  1.0
  Cs  Cs5  1  0.248  0.474  0.951  1.0
  Cs  Cs6  1  0.748  0.026  0.451  1.0
  Cs  Cs7  1  0.752  0.526  0.049  1.0
  Cs  Cs8  1  0.374  0.855  0.916  1.0
  Cs  Cs9  1  0.126  0.355  0.584  1.0
  Cs  Cs10  1  0.626  0.145  0.084  1.0
  Cs  Cs11  1  0.874  0.645  0.416  1.0
  Cr  Cr12  1  0.045  0.134  0.872  1.0
  Cr  Cr13  1  0.545  0.366  0.372  1.0
  Cr  Cr14  1  0.455  0.634  0.628  1.0
  Cr  Cr15  1  0.955  0.866  0.128  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.000  1.000  0.000  1.0
  O  O18  1  0.551  0.583  0.784  1.0
  O  O19  1  0.949  0.083  0.716  1.0
  O  O20  1  0.449  0.417  0.216  1.0
  O  O21  1  0.051  0.917  0.284  1.0
  O  O22  1  0.567  0.782  0.570  1.0
  O  O23  1  0.933  0.282  0.930  1.0
  O  O24  1  0.433  0.218  0.430  1.0
  O  O25  1  0.067  0.718  0.070  1.0
  O  O26  1  0.215  0.661  0.638  1.0
  O  O27  1  0.285  0.161  0.862  1.0
  O  O28  1  0.785  0.339  0.362  1.0
  O  O29  1  0.715  0.839  0.138  1.0
[/CIF]
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The material described by Cs6Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CrO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(3), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), three equivalent Cs(3), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Cs6Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.246
_cell_length_b   9.819
_cell_length_c   9.892
_cell_angle_alpha   89.998
_cell_angle_beta   90.899
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   703.686
_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
  Cs  Cs0  1  0.623  0.286  0.720  1.0
  Cs  Cs1  1  0.877  0.786  0.780  1.0
  Cs  Cs2  1  0.377  0.714  0.280  1.0
  Cs  Cs3  1  0.123  0.214  0.220  1.0
  Cs  Cs4  1  0.252  0.974  0.549  1.0
  Cs  Cs5  1  0.248  0.474  0.951  1.0
  Cs  Cs6  1  0.748  0.026  0.451  1.0
  Cs  Cs7  1  0.752  0.526  0.049  1.0
  Cs  Cs8  1  0.374  0.855  0.916  1.0
  Cs  Cs9  1  0.126  0.355  0.584  1.0
  Cs  Cs10  1  0.626  0.145  0.084  1.0
  Cs  Cs11  1  0.874  0.645  0.416  1.0
  Cr  Cr12  1  0.045  0.134  0.872  1.0
  Cr  Cr13  1  0.545  0.366  0.372  1.0
  Cr  Cr14  1  0.455  0.634  0.628  1.0
  Cr  Cr15  1  0.955  0.866  0.128  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.000  1.000  0.000  1.0
  O  O18  1  0.551  0.583  0.784  1.0
  O  O19  1  0.949  0.083  0.716  1.0
  O  O20  1  0.449  0.417  0.216  1.0
  O  O21  1  0.051  0.917  0.284  1.0
  O  O22  1  0.567  0.782  0.570  1.0
  O  O23  1  0.933  0.282  0.930  1.0
  O  O24  1  0.433  0.218  0.430  1.0
  O  O25  1  0.067  0.718  0.070  1.0
  O  O26  1  0.215  0.661  0.638  1.0
  O  O27  1  0.285  0.161  0.862  1.0
  O  O28  1  0.785  0.339  0.362  1.0
  O  O29  1  0.715  0.839  0.138  1.0
[/CIF]
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