The material structure described by Li2FeCAsO7 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. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted FeO6 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 Fe(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 in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(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 Fe(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   6.610
_cell_length_c   8.666
_cell_angle_alpha   90.015
_cell_angle_beta   93.471
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   296.243
_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  0.723  0.250  0.578  1.0
  As  As1  1  0.277  0.750  0.422  1.0
  C  C2  1  0.738  0.750  0.946  1.0
  C  C3  1  0.262  0.250  0.054  1.0
  Fe  Fe4  1  0.787  0.750  0.658  1.0
  Fe  Fe5  1  0.213  0.250  0.342  1.0
  Li  Li6  1  0.206  0.513  0.794  1.0
  Li  Li7  1  0.206  0.987  0.794  1.0
  Li  Li8  1  0.794  0.487  0.206  1.0
  Li  Li9  1  0.794  0.013  0.206  1.0
  O  O10  1  0.290  0.250  0.910  1.0
  O  O11  1  0.710  0.750  0.090  1.0
  O  O12  1  0.967  0.750  0.887  1.0
  O  O13  1  0.033  0.250  0.113  1.0
  O  O14  1  0.542  0.750  0.842  1.0
  O  O15  1  0.458  0.250  0.158  1.0
  O  O16  1  0.166  0.750  0.606  1.0
  O  O17  1  0.834  0.250  0.394  1.0
  O  O18  1  0.390  0.250  0.550  1.0
  O  O19  1  0.610  0.750  0.450  1.0
  O  O20  1  0.829  0.046  0.684  1.0
  O  O21  1  0.829  0.454  0.684  1.0
  O  O22  1  0.171  0.546  0.316  1.0
  O  O23  1  0.171  0.954  0.316  1.0
[/CIF]
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The material structure described by Li2FeCAsO7 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. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted FeO6 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 Fe(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 in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(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 Fe(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   6.610
_cell_length_c   8.666
_cell_angle_alpha   90.015
_cell_angle_beta   93.471
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   296.243
_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  0.723  0.250  0.578  1.0
  As  As1  1  0.277  0.750  0.422  1.0
  C  C2  1  0.738  0.750  0.946  1.0
  C  C3  1  0.262  0.250  0.054  1.0
  Fe  Fe4  1  0.787  0.750  0.658  1.0
  Fe  Fe5  1  0.213  0.250  0.342  1.0
  Li  Li6  1  0.206  0.513  0.794  1.0
  Li  Li7  1  0.206  0.987  0.794  1.0
  Li  Li8  1  0.794  0.487  0.206  1.0
  Li  Li9  1  0.794  0.013  0.206  1.0
  O  O10  1  0.290  0.250  0.910  1.0
  O  O11  1  0.710  0.750  0.090  1.0
  O  O12  1  0.967  0.750  0.887  1.0
  O  O13  1  0.033  0.250  0.113  1.0
  O  O14  1  0.542  0.750  0.842  1.0
  O  O15  1  0.458  0.250  0.158  1.0
  O  O16  1  0.166  0.750  0.606  1.0
  O  O17  1  0.834  0.250  0.394  1.0
  O  O18  1  0.390  0.250  0.550  1.0
  O  O19  1  0.610  0.750  0.450  1.0
  O  O20  1  0.829  0.046  0.684  1.0
  O  O21  1  0.829  0.454  0.684  1.0
  O  O22  1  0.171  0.546  0.316  1.0
  O  O23  1  0.171  0.954  0.316  1.0
[/CIF]
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