The structure described by LiSm2Cr2O8 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sm(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sm(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sm(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sm(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_LiSm2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.099
_cell_length_b   6.208
_cell_length_c   6.099
_cell_angle_alpha   105.377
_cell_angle_beta   105.545
_cell_angle_gamma   117.001
_symmetry_Int_Tables_number   1
_cell_volume   176.959
_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
  Li  Li0  1  0.753  0.000  0.253  1.0
  Sm  Sm1  1  0.356  0.607  0.725  1.0
  Sm  Sm2  1  0.617  0.393  0.249  1.0
  Cr  Cr3  1  0.873  0.128  0.762  1.0
  Cr  Cr4  1  0.134  0.872  0.245  1.0
  O  O5  1  0.274  0.220  0.408  1.0
  O  O6  1  0.857  0.294  0.564  1.0
  O  O7  1  0.232  0.301  0.923  1.0
  O  O8  1  0.335  0.870  0.086  1.0
  O  O9  1  0.122  0.699  0.432  1.0
  O  O10  1  0.689  0.780  0.555  1.0
  O  O11  1  0.770  0.706  0.064  1.0
  O  O12  1  0.716  0.130  0.965  1.0
[/CIF]
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The structure described by LiSm2Cr2O8 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sm(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sm(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sm(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Sm(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_LiSm2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.099
_cell_length_b   6.208
_cell_length_c   6.099
_cell_angle_alpha   105.377
_cell_angle_beta   105.545
_cell_angle_gamma   117.001
_symmetry_Int_Tables_number   1
_cell_volume   176.959
_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
  Li  Li0  1  0.753  0.000  0.253  1.0
  Sm  Sm1  1  0.356  0.607  0.725  1.0
  Sm  Sm2  1  0.617  0.393  0.249  1.0
  Cr  Cr3  1  0.873  0.128  0.762  1.0
  Cr  Cr4  1  0.134  0.872  0.245  1.0
  O  O5  1  0.274  0.220  0.408  1.0
  O  O6  1  0.857  0.294  0.564  1.0
  O  O7  1  0.232  0.301  0.923  1.0
  O  O8  1  0.335  0.870  0.086  1.0
  O  O9  1  0.122  0.699  0.432  1.0
  O  O10  1  0.689  0.780  0.555  1.0
  O  O11  1  0.770  0.706  0.064  1.0
  O  O12  1  0.716  0.130  0.965  1.0
[/CIF]
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