The material structure described by Li3CuCAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. 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 three equivalent As(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with six equivalent Li(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one As(1) atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Cu(1), and one As(1) atom to form corner-sharing OLi2CuAs tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CuAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.441
_cell_length_b   5.158
_cell_length_c   8.584
_cell_angle_alpha   85.296
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.215
_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
  Li  Li0  1  0.750  0.237  0.922  1.0
  Li  Li1  1  0.986  0.779  0.730  1.0
  Li  Li2  1  0.514  0.779  0.730  1.0
  Li  Li3  1  0.486  0.221  0.270  1.0
  Li  Li4  1  0.014  0.221  0.270  1.0
  Li  Li5  1  0.250  0.763  0.078  1.0
  Cu  Cu6  1  0.250  0.223  0.674  1.0
  Cu  Cu7  1  0.750  0.777  0.326  1.0
  As  As8  1  0.750  0.307  0.580  1.0
  As  As9  1  0.250  0.693  0.420  1.0
  C  C10  1  0.250  0.309  0.977  1.0
  C  C11  1  0.750  0.691  0.023  1.0
  O  O12  1  0.750  0.694  0.872  1.0
  O  O13  1  0.250  0.088  0.912  1.0
  O  O14  1  0.250  0.527  0.894  1.0
  O  O15  1  0.950  0.195  0.702  1.0
  O  O16  1  0.550  0.195  0.702  1.0
  O  O17  1  0.750  0.645  0.555  1.0
  O  O18  1  0.250  0.801  0.602  1.0
  O  O19  1  0.750  0.199  0.398  1.0
  O  O20  1  0.250  0.355  0.445  1.0
  O  O21  1  0.450  0.805  0.298  1.0
  O  O22  1  0.050  0.805  0.298  1.0
  O  O23  1  0.750  0.473  0.106  1.0
  O  O24  1  0.750  0.912  0.088  1.0
  O  O25  1  0.250  0.306  0.128  1.0
[/CIF]
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The material structure described by Li3CuCAsO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. 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 three equivalent As(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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(5), one O(6), and two equivalent O(4) atoms to form AsO4 tetrahedra that share corners with six equivalent Li(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one As(1) atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Cu(1), and one As(1) atom to form corner-sharing OLi2CuAs tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cu(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CuAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.441
_cell_length_b   5.158
_cell_length_c   8.584
_cell_angle_alpha   85.296
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.215
_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
  Li  Li0  1  0.750  0.237  0.922  1.0
  Li  Li1  1  0.986  0.779  0.730  1.0
  Li  Li2  1  0.514  0.779  0.730  1.0
  Li  Li3  1  0.486  0.221  0.270  1.0
  Li  Li4  1  0.014  0.221  0.270  1.0
  Li  Li5  1  0.250  0.763  0.078  1.0
  Cu  Cu6  1  0.250  0.223  0.674  1.0
  Cu  Cu7  1  0.750  0.777  0.326  1.0
  As  As8  1  0.750  0.307  0.580  1.0
  As  As9  1  0.250  0.693  0.420  1.0
  C  C10  1  0.250  0.309  0.977  1.0
  C  C11  1  0.750  0.691  0.023  1.0
  O  O12  1  0.750  0.694  0.872  1.0
  O  O13  1  0.250  0.088  0.912  1.0
  O  O14  1  0.250  0.527  0.894  1.0
  O  O15  1  0.950  0.195  0.702  1.0
  O  O16  1  0.550  0.195  0.702  1.0
  O  O17  1  0.750  0.645  0.555  1.0
  O  O18  1  0.250  0.801  0.602  1.0
  O  O19  1  0.750  0.199  0.398  1.0
  O  O20  1  0.250  0.355  0.445  1.0
  O  O21  1  0.450  0.805  0.298  1.0
  O  O22  1  0.050  0.805  0.298  1.0
  O  O23  1  0.750  0.473  0.106  1.0
  O  O24  1  0.750  0.912  0.088  1.0
  O  O25  1  0.250  0.306  0.128  1.0
[/CIF]
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