The compound described by LiBa2V2(Si2O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(6), four equivalent O(1), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Li(1), one O(5), two equivalent O(7), and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2) and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_Ba2LiV2(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   7.329
_cell_length_c   8.502
_cell_angle_alpha   90.001
_cell_angle_beta   108.916
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   324.744
_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
  Ba  Ba0  1  0.806  0.750  0.588  1.0
  Ba  Ba1  1  0.172  0.250  0.320  1.0
  Li  Li2  1  0.347  0.250  0.670  1.0
  V  V3  1  0.120  0.750  0.215  1.0
  V  V4  1  0.913  0.250  0.801  1.0
  Si  Si5  1  0.416  0.536  0.807  1.0
  Si  Si6  1  0.614  0.480  0.203  1.0
  Si  Si7  1  0.416  0.964  0.807  1.0
  Si  Si8  1  0.614  0.020  0.203  1.0
  O  O9  1  0.135  0.441  0.722  1.0
  O  O10  1  0.415  0.563  0.292  1.0
  O  O11  1  0.135  0.059  0.722  1.0
  O  O12  1  0.415  0.937  0.292  1.0
  O  O13  1  0.516  0.524  0.007  1.0
  O  O14  1  0.516  0.976  0.007  1.0
  O  O15  1  0.019  0.750  0.013  1.0
  O  O16  1  0.024  0.250  0.023  1.0
  O  O17  1  0.384  0.750  0.742  1.0
  O  O18  1  0.633  0.250  0.240  1.0
  O  O19  1  0.612  0.441  0.722  1.0
  O  O20  1  0.903  0.563  0.292  1.0
  O  O21  1  0.612  0.059  0.722  1.0
  O  O22  1  0.903  0.937  0.292  1.0
[/CIF]
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The compound described by LiBa2V2(Si2O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(6), four equivalent O(1), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Li(1), one O(5), two equivalent O(7), and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2) and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_Ba2LiV2(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   7.329
_cell_length_c   8.502
_cell_angle_alpha   90.001
_cell_angle_beta   108.916
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   324.744
_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
  Ba  Ba0  1  0.806  0.750  0.588  1.0
  Ba  Ba1  1  0.172  0.250  0.320  1.0
  Li  Li2  1  0.347  0.250  0.670  1.0
  V  V3  1  0.120  0.750  0.215  1.0
  V  V4  1  0.913  0.250  0.801  1.0
  Si  Si5  1  0.416  0.536  0.807  1.0
  Si  Si6  1  0.614  0.480  0.203  1.0
  Si  Si7  1  0.416  0.964  0.807  1.0
  Si  Si8  1  0.614  0.020  0.203  1.0
  O  O9  1  0.135  0.441  0.722  1.0
  O  O10  1  0.415  0.563  0.292  1.0
  O  O11  1  0.135  0.059  0.722  1.0
  O  O12  1  0.415  0.937  0.292  1.0
  O  O13  1  0.516  0.524  0.007  1.0
  O  O14  1  0.516  0.976  0.007  1.0
  O  O15  1  0.019  0.750  0.013  1.0
  O  O16  1  0.024  0.250  0.023  1.0
  O  O17  1  0.384  0.750  0.742  1.0
  O  O18  1  0.633  0.250  0.240  1.0
  O  O19  1  0.612  0.441  0.722  1.0
  O  O20  1  0.903  0.563  0.292  1.0
  O  O21  1  0.612  0.059  0.722  1.0
  O  O22  1  0.903  0.937  0.292  1.0
[/CIF]
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