The material structure described by Li3FeCAsO7 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent As(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-87°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent As(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-88°. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. 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), one O(6), and one O(7) atom to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O5 trigonal bipyramids, and corners with three equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-66°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), and one As(1) atom to form OLi2FeAs tetrahedra that share corners with three equivalent O(6)Li2FeAs trigonal pyramids, corners with three equivalent O(7)Li2FeAs trigonal pyramids, corners with four equivalent O(5)Li2FeAs trigonal pyramids, and  an edgeedge with one O(1)Li3C tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2FeAs tetrahedra,  a cornercorner with one O(6)Li2FeAs trigonal pyramid,  a cornercorner with one O(7)Li2FeAs trigonal pyramid,  an edgeedge with one O(6)Li2FeAs trigonal pyramid, and  an edgeedge with one O(7)Li2FeAs trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2FeAs tetrahedra,  a cornercorner with one O(5)Li2FeAs trigonal pyramid,  a cornercorner with one O(7)Li2FeAs trigonal pyramid,  an edgeedge with one O(5)Li2FeAs trigonal pyramid, and  an edgeedge with one O(7)Li2FeAs trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2FeAs tetrahedra,  a cornercorner with one O(5)Li2FeAs trigonal pyramid,  a cornercorner with one O(6)Li2FeAs trigonal pyramid,  an edgeedge with one O(5)Li2FeAs trigonal pyramid, and  an edgeedge with one O(6)Li2FeAs trigonal pyramid. is represented by the CIF file [CIF]
data_Li3FeAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.125
_cell_length_b   6.609
_cell_length_c   8.674
_cell_angle_alpha   89.821
_cell_angle_beta   95.906
_cell_angle_gamma   89.710
_symmetry_Int_Tables_number   1
_cell_volume   292.269
_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  0.722  0.250  0.585  1.0
  As  As1  1  0.278  0.750  0.415  1.0
  C  C2  1  0.674  0.751  0.972  1.0
  C  C3  1  0.326  0.249  0.028  1.0
  Fe  Fe4  1  0.787  0.750  0.681  1.0
  Fe  Fe5  1  0.213  0.250  0.319  1.0
  Li  Li6  1  0.788  0.250  0.903  1.0
  Li  Li7  1  0.212  0.750  0.097  1.0
  Li  Li8  1  0.256  0.018  0.733  1.0
  Li  Li9  1  0.253  0.478  0.730  1.0
  Li  Li10  1  0.747  0.522  0.270  1.0
  Li  Li11  1  0.744  0.982  0.267  1.0
  O  O12  1  0.388  0.250  0.886  1.0
  O  O13  1  0.612  0.750  0.114  1.0
  O  O14  1  0.916  0.749  0.942  1.0
  O  O15  1  0.084  0.251  0.058  1.0
  O  O16  1  0.490  0.753  0.856  1.0
  O  O17  1  0.510  0.247  0.144  1.0
  O  O18  1  0.383  0.250  0.562  1.0
  O  O19  1  0.617  0.750  0.438  1.0
  O  O20  1  0.173  0.748  0.595  1.0
  O  O21  1  0.827  0.252  0.405  1.0
  O  O22  1  0.841  0.054  0.706  1.0
  O  O23  1  0.837  0.445  0.706  1.0
  O  O24  1  0.163  0.555  0.294  1.0
  O  O25  1  0.159  0.946  0.294  1.0
[/CIF]
.
The material structure described by Li3FeCAsO7 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent As(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-87°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent As(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-88°. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. 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), one O(6), and one O(7) atom to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O5 trigonal bipyramids, and corners with three equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-66°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), and one As(1) atom to form OLi2FeAs tetrahedra that share corners with three equivalent O(6)Li2FeAs trigonal pyramids, corners with three equivalent O(7)Li2FeAs trigonal pyramids, corners with four equivalent O(5)Li2FeAs trigonal pyramids, and  an edgeedge with one O(1)Li3C tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2FeAs tetrahedra,  a cornercorner with one O(6)Li2FeAs trigonal pyramid,  a cornercorner with one O(7)Li2FeAs trigonal pyramid,  an edgeedge with one O(6)Li2FeAs trigonal pyramid, and  an edgeedge with one O(7)Li2FeAs trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2FeAs tetrahedra,  a cornercorner with one O(5)Li2FeAs trigonal pyramid,  a cornercorner with one O(7)Li2FeAs trigonal pyramid,  an edgeedge with one O(5)Li2FeAs trigonal pyramid, and  an edgeedge with one O(7)Li2FeAs trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), and one As(1) atom to form distorted OLi2FeAs trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2FeAs tetrahedra,  a cornercorner with one O(5)Li2FeAs trigonal pyramid,  a cornercorner with one O(6)Li2FeAs trigonal pyramid,  an edgeedge with one O(5)Li2FeAs trigonal pyramid, and  an edgeedge with one O(6)Li2FeAs trigonal pyramid. is represented by the CIF file [CIF]
data_Li3FeAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.125
_cell_length_b   6.609
_cell_length_c   8.674
_cell_angle_alpha   89.821
_cell_angle_beta   95.906
_cell_angle_gamma   89.710
_symmetry_Int_Tables_number   1
_cell_volume   292.269
_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  0.722  0.250  0.585  1.0
  As  As1  1  0.278  0.750  0.415  1.0
  C  C2  1  0.674  0.751  0.972  1.0
  C  C3  1  0.326  0.249  0.028  1.0
  Fe  Fe4  1  0.787  0.750  0.681  1.0
  Fe  Fe5  1  0.213  0.250  0.319  1.0
  Li  Li6  1  0.788  0.250  0.903  1.0
  Li  Li7  1  0.212  0.750  0.097  1.0
  Li  Li8  1  0.256  0.018  0.733  1.0
  Li  Li9  1  0.253  0.478  0.730  1.0
  Li  Li10  1  0.747  0.522  0.270  1.0
  Li  Li11  1  0.744  0.982  0.267  1.0
  O  O12  1  0.388  0.250  0.886  1.0
  O  O13  1  0.612  0.750  0.114  1.0
  O  O14  1  0.916  0.749  0.942  1.0
  O  O15  1  0.084  0.251  0.058  1.0
  O  O16  1  0.490  0.753  0.856  1.0
  O  O17  1  0.510  0.247  0.144  1.0
  O  O18  1  0.383  0.250  0.562  1.0
  O  O19  1  0.617  0.750  0.438  1.0
  O  O20  1  0.173  0.748  0.595  1.0
  O  O21  1  0.827  0.252  0.405  1.0
  O  O22  1  0.841  0.054  0.706  1.0
  O  O23  1  0.837  0.445  0.706  1.0
  O  O24  1  0.163  0.555  0.294  1.0
  O  O25  1  0.159  0.946  0.294  1.0
[/CIF]
.