The crystal structure described by LiBa2V2(Si2O7)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) 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(1), two equivalent O(2), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(7), two equivalent O(8), and two equivalent O(9) 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), two equivalent O(2), and two equivalent O(9) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(8) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(7), and one O(9) atom to form corner-sharing SiO4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), 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 T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ba(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate 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. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiV2(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   7.290
_cell_length_c   8.211
_cell_angle_alpha   90.005
_cell_angle_beta   111.038
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   309.397
_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  0.815  0.750  0.601  1.0
  Ba  Ba1  1  0.220  0.250  0.404  1.0
  Li  Li2  1  0.338  0.750  0.012  1.0
  V  V3  1  0.103  0.750  0.222  1.0
  V  V4  1  0.920  0.250  0.789  1.0
  Si  Si5  1  0.420  0.522  0.790  1.0
  Si  Si6  1  0.619  0.474  0.214  1.0
  Si  Si7  1  0.420  0.978  0.790  1.0
  Si  Si8  1  0.619  0.026  0.214  1.0
  O  O9  1  0.130  0.435  0.708  1.0
  O  O10  1  0.412  0.558  0.291  1.0
  O  O11  1  0.130  0.065  0.708  1.0
  O  O12  1  0.412  0.941  0.291  1.0
  O  O13  1  0.517  0.518  0.003  1.0
  O  O14  1  0.517  0.982  0.003  1.0
  O  O15  1  0.002  0.750  0.986  1.0
  O  O16  1  0.028  0.250  0.002  1.0
  O  O17  1  0.382  0.750  0.740  1.0
  O  O18  1  0.638  0.250  0.251  1.0
  O  O19  1  0.622  0.437  0.709  1.0
  O  O20  1  0.908  0.554  0.309  1.0
  O  O21  1  0.622  0.063  0.709  1.0
  O  O22  1  0.908  0.946  0.309  1.0
[/CIF]
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The crystal structure described by LiBa2V2(Si2O7)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) 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(1), two equivalent O(2), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(7), two equivalent O(8), and two equivalent O(9) 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), two equivalent O(2), and two equivalent O(9) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(8) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(7), and one O(9) atom to form corner-sharing SiO4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), 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 T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ba(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate 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. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiV2(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   7.290
_cell_length_c   8.211
_cell_angle_alpha   90.005
_cell_angle_beta   111.038
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   309.397
_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  0.815  0.750  0.601  1.0
  Ba  Ba1  1  0.220  0.250  0.404  1.0
  Li  Li2  1  0.338  0.750  0.012  1.0
  V  V3  1  0.103  0.750  0.222  1.0
  V  V4  1  0.920  0.250  0.789  1.0
  Si  Si5  1  0.420  0.522  0.790  1.0
  Si  Si6  1  0.619  0.474  0.214  1.0
  Si  Si7  1  0.420  0.978  0.790  1.0
  Si  Si8  1  0.619  0.026  0.214  1.0
  O  O9  1  0.130  0.435  0.708  1.0
  O  O10  1  0.412  0.558  0.291  1.0
  O  O11  1  0.130  0.065  0.708  1.0
  O  O12  1  0.412  0.941  0.291  1.0
  O  O13  1  0.517  0.518  0.003  1.0
  O  O14  1  0.517  0.982  0.003  1.0
  O  O15  1  0.002  0.750  0.986  1.0
  O  O16  1  0.028  0.250  0.002  1.0
  O  O17  1  0.382  0.750  0.740  1.0
  O  O18  1  0.638  0.250  0.251  1.0
  O  O19  1  0.622  0.437  0.709  1.0
  O  O20  1  0.908  0.554  0.309  1.0
  O  O21  1  0.622  0.063  0.709  1.0
  O  O22  1  0.908  0.946  0.309  1.0
[/CIF]
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