The material described by Li4V5CuO15Cl crystallizes in the tetragonal P4 space group. Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one Cl(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra and  a cornercorner with one V(2)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(5) and four equivalent O(4) atoms to form distorted corner-sharing VO5 trigonal bipyramids. Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(2) and one Cl(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(2) atom. Cl(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li4V5CuClO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.963
_cell_length_b   8.963
_cell_length_c   5.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   441.990
_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  0.190  0.176  0.437  1.0
  Li  Li1  1  0.824  0.190  0.437  1.0
  Li  Li2  1  0.176  0.810  0.437  1.0
  Li  Li3  1  0.810  0.824  0.437  1.0
  V  V4  1  0.640  0.140  0.901  1.0
  V  V5  1  0.140  0.359  0.901  1.0
  V  V6  1  0.500  0.500  0.865  1.0
  V  V7  1  0.860  0.640  0.901  1.0
  V  V8  1  0.359  0.860  0.901  1.0
  Cu  Cu9  1  0.000  0.000  0.804  1.0
  Cl  Cl10  1  0.000  0.000  0.270  1.0
  O  O11  1  0.500  0.000  0.844  1.0
  O  O12  1  0.802  0.087  0.746  1.0
  O  O13  1  0.674  0.155  0.199  1.0
  O  O14  1  0.087  0.198  0.746  1.0
  O  O15  1  0.585  0.313  0.778  1.0
  O  O16  1  0.155  0.326  0.199  1.0
  O  O17  1  0.313  0.415  0.778  1.0
  O  O18  1  0.000  0.500  0.844  1.0
  O  O19  1  0.500  0.500  0.158  1.0
  O  O20  1  0.687  0.585  0.778  1.0
  O  O21  1  0.845  0.674  0.199  1.0
  O  O22  1  0.415  0.687  0.778  1.0
  O  O23  1  0.913  0.802  0.746  1.0
  O  O24  1  0.326  0.845  0.199  1.0
  O  O25  1  0.198  0.913  0.746  1.0
[/CIF]
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The material described by Li4V5CuO15Cl crystallizes in the tetragonal P4 space group. Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one Cl(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra and  a cornercorner with one V(2)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(5) and four equivalent O(4) atoms to form distorted corner-sharing VO5 trigonal bipyramids. Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(2) and one Cl(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(2) atom. Cl(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li4V5CuClO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.963
_cell_length_b   8.963
_cell_length_c   5.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   441.990
_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  0.190  0.176  0.437  1.0
  Li  Li1  1  0.824  0.190  0.437  1.0
  Li  Li2  1  0.176  0.810  0.437  1.0
  Li  Li3  1  0.810  0.824  0.437  1.0
  V  V4  1  0.640  0.140  0.901  1.0
  V  V5  1  0.140  0.359  0.901  1.0
  V  V6  1  0.500  0.500  0.865  1.0
  V  V7  1  0.860  0.640  0.901  1.0
  V  V8  1  0.359  0.860  0.901  1.0
  Cu  Cu9  1  0.000  0.000  0.804  1.0
  Cl  Cl10  1  0.000  0.000  0.270  1.0
  O  O11  1  0.500  0.000  0.844  1.0
  O  O12  1  0.802  0.087  0.746  1.0
  O  O13  1  0.674  0.155  0.199  1.0
  O  O14  1  0.087  0.198  0.746  1.0
  O  O15  1  0.585  0.313  0.778  1.0
  O  O16  1  0.155  0.326  0.199  1.0
  O  O17  1  0.313  0.415  0.778  1.0
  O  O18  1  0.000  0.500  0.844  1.0
  O  O19  1  0.500  0.500  0.158  1.0
  O  O20  1  0.687  0.585  0.778  1.0
  O  O21  1  0.845  0.674  0.199  1.0
  O  O22  1  0.415  0.687  0.778  1.0
  O  O23  1  0.913  0.802  0.746  1.0
  O  O24  1  0.326  0.845  0.199  1.0
  O  O25  1  0.198  0.913  0.746  1.0
[/CIF]
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