The compound described by Li2VCAsO7 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. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. 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 V(1), and one C(1) atom to form distorted edge-sharing OLi2VC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted edge-sharing OLi2VC tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(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 V(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   6.598
_cell_length_c   8.785
_cell_angle_alpha   90.000
_cell_angle_beta   86.126
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.565
_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  0.282  0.750  0.582  1.0
  As  As1  1  0.718  0.250  0.418  1.0
  C  C2  1  0.269  0.250  0.944  1.0
  C  C3  1  0.731  0.750  0.056  1.0
  Li  Li4  1  0.784  0.493  0.794  1.0
  Li  Li5  1  0.784  0.007  0.794  1.0
  Li  Li6  1  0.216  0.507  0.206  1.0
  Li  Li7  1  0.216  0.993  0.206  1.0
  O  O8  1  0.695  0.750  0.915  1.0
  O  O9  1  0.305  0.250  0.085  1.0
  O  O10  1  0.035  0.250  0.890  1.0
  O  O11  1  0.965  0.750  0.110  1.0
  O  O12  1  0.466  0.250  0.837  1.0
  O  O13  1  0.534  0.750  0.163  1.0
  O  O14  1  0.836  0.250  0.598  1.0
  O  O15  1  0.164  0.750  0.402  1.0
  O  O16  1  0.618  0.750  0.557  1.0
  O  O17  1  0.382  0.250  0.443  1.0
  O  O18  1  0.169  0.953  0.689  1.0
  O  O19  1  0.169  0.547  0.689  1.0
  O  O20  1  0.831  0.453  0.311  1.0
  O  O21  1  0.831  0.047  0.311  1.0
  V  V22  1  0.203  0.250  0.665  1.0
  V  V23  1  0.797  0.750  0.335  1.0
[/CIF]
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The compound described by Li2VCAsO7 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. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. 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 V(1), and one C(1) atom to form distorted edge-sharing OLi2VC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), and one C(1) atom to form distorted edge-sharing OLi2VC tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(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 V(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   6.598
_cell_length_c   8.785
_cell_angle_alpha   90.000
_cell_angle_beta   86.126
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.565
_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  0.282  0.750  0.582  1.0
  As  As1  1  0.718  0.250  0.418  1.0
  C  C2  1  0.269  0.250  0.944  1.0
  C  C3  1  0.731  0.750  0.056  1.0
  Li  Li4  1  0.784  0.493  0.794  1.0
  Li  Li5  1  0.784  0.007  0.794  1.0
  Li  Li6  1  0.216  0.507  0.206  1.0
  Li  Li7  1  0.216  0.993  0.206  1.0
  O  O8  1  0.695  0.750  0.915  1.0
  O  O9  1  0.305  0.250  0.085  1.0
  O  O10  1  0.035  0.250  0.890  1.0
  O  O11  1  0.965  0.750  0.110  1.0
  O  O12  1  0.466  0.250  0.837  1.0
  O  O13  1  0.534  0.750  0.163  1.0
  O  O14  1  0.836  0.250  0.598  1.0
  O  O15  1  0.164  0.750  0.402  1.0
  O  O16  1  0.618  0.750  0.557  1.0
  O  O17  1  0.382  0.250  0.443  1.0
  O  O18  1  0.169  0.953  0.689  1.0
  O  O19  1  0.169  0.547  0.689  1.0
  O  O20  1  0.831  0.453  0.311  1.0
  O  O21  1  0.831  0.047  0.311  1.0
  V  V22  1  0.203  0.250  0.665  1.0
  V  V23  1  0.797  0.750  0.335  1.0
[/CIF]
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