The crystal structure described by Li2CrCAsO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and one C(1) atom to form distorted edge-sharing OLi2CrC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(1), and one C(1) atom to form distorted edge-sharing OLi2CrC tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one As(1) atom. is represented by the CIF file [CIF]
data_Li2CrAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   6.586
_cell_length_c   8.627
_cell_angle_alpha   89.997
_cell_angle_beta   86.058
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   291.553
_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
  As  As0  1  0.279  0.750  0.580  1.0
  As  As1  1  0.721  0.250  0.420  1.0
  C  C2  1  0.273  0.250  0.945  1.0
  C  C3  1  0.727  0.750  0.055  1.0
  Cr  Cr4  1  0.207  0.250  0.665  1.0
  Cr  Cr5  1  0.793  0.750  0.335  1.0
  Li  Li6  1  0.785  0.493  0.786  1.0
  Li  Li7  1  0.785  0.007  0.786  1.0
  Li  Li8  1  0.215  0.507  0.214  1.0
  Li  Li9  1  0.215  0.993  0.214  1.0
  O  O10  1  0.698  0.750  0.911  1.0
  O  O11  1  0.302  0.250  0.089  1.0
  O  O12  1  0.042  0.250  0.887  1.0
  O  O13  1  0.958  0.750  0.113  1.0
  O  O14  1  0.469  0.250  0.838  1.0
  O  O15  1  0.531  0.750  0.162  1.0
  O  O16  1  0.839  0.250  0.603  1.0
  O  O17  1  0.161  0.750  0.397  1.0
  O  O18  1  0.614  0.750  0.550  1.0
  O  O19  1  0.386  0.250  0.450  1.0
  O  O20  1  0.169  0.952  0.689  1.0
  O  O21  1  0.169  0.548  0.690  1.0
  O  O22  1  0.831  0.452  0.310  1.0
  O  O23  1  0.831  0.048  0.311  1.0
[/CIF]
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The crystal structure described by Li2CrCAsO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Cr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. As(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form AsO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and one C(1) atom to form distorted edge-sharing OLi2CrC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(1), and one C(1) atom to form distorted edge-sharing OLi2CrC tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cr(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one As(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one As(1) atom. is represented by the CIF file [CIF]
data_Li2CrAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.144
_cell_length_b   6.586
_cell_length_c   8.627
_cell_angle_alpha   89.997
_cell_angle_beta   86.058
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   291.553
_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
  As  As0  1  0.279  0.750  0.580  1.0
  As  As1  1  0.721  0.250  0.420  1.0
  C  C2  1  0.273  0.250  0.945  1.0
  C  C3  1  0.727  0.750  0.055  1.0
  Cr  Cr4  1  0.207  0.250  0.665  1.0
  Cr  Cr5  1  0.793  0.750  0.335  1.0
  Li  Li6  1  0.785  0.493  0.786  1.0
  Li  Li7  1  0.785  0.007  0.786  1.0
  Li  Li8  1  0.215  0.507  0.214  1.0
  Li  Li9  1  0.215  0.993  0.214  1.0
  O  O10  1  0.698  0.750  0.911  1.0
  O  O11  1  0.302  0.250  0.089  1.0
  O  O12  1  0.042  0.250  0.887  1.0
  O  O13  1  0.958  0.750  0.113  1.0
  O  O14  1  0.469  0.250  0.838  1.0
  O  O15  1  0.531  0.750  0.162  1.0
  O  O16  1  0.839  0.250  0.603  1.0
  O  O17  1  0.161  0.750  0.397  1.0
  O  O18  1  0.614  0.750  0.550  1.0
  O  O19  1  0.386  0.250  0.450  1.0
  O  O20  1  0.169  0.952  0.689  1.0
  O  O21  1  0.169  0.548  0.690  1.0
  O  O22  1  0.831  0.452  0.310  1.0
  O  O23  1  0.831  0.048  0.311  1.0
[/CIF]
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