The material described by BaVSi2O7 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(3) atoms. V(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent V(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_BaVSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   7.715
_cell_angle_alpha   117.672
_cell_angle_beta   117.672
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.731
_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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  O  O2  1  0.201  0.201  0.401  1.0
  O  O3  1  0.799  0.799  0.599  1.0
  O  O4  1  0.729  0.009  0.000  1.0
  O  O5  1  0.271  0.991  1.000  1.0
  O  O6  1  0.991  0.729  0.000  1.0
  O  O7  1  0.009  0.271  0.000  1.0
  O  O8  1  0.796  0.820  0.236  1.0
  O  O9  1  0.560  0.584  0.764  1.0
  O  O10  1  0.180  0.560  0.764  1.0
  O  O11  1  0.820  0.440  0.236  1.0
  O  O12  1  0.440  0.416  0.236  1.0
  O  O13  1  0.416  0.796  0.236  1.0
  O  O14  1  0.204  0.180  0.764  1.0
  O  O15  1  0.584  0.204  0.764  1.0
  Si  Si16  1  0.216  0.768  1.000  1.0
  Si  Si17  1  0.232  0.216  1.000  1.0
  Si  Si18  1  0.768  0.784  0.000  1.0
  Si  Si19  1  0.784  0.232  1.000  1.0
  V  V20  1  0.342  0.342  0.684  1.0
  V  V21  1  0.658  0.658  0.316  1.0
[/CIF]
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The material described by BaVSi2O7 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(3) atoms. V(1) is bonded to one O(1) and four equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent V(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_BaVSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   7.715
_cell_angle_alpha   117.672
_cell_angle_beta   117.672
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.731
_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
  Ba  Ba0  1  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  O  O2  1  0.201  0.201  0.401  1.0
  O  O3  1  0.799  0.799  0.599  1.0
  O  O4  1  0.729  0.009  0.000  1.0
  O  O5  1  0.271  0.991  1.000  1.0
  O  O6  1  0.991  0.729  0.000  1.0
  O  O7  1  0.009  0.271  0.000  1.0
  O  O8  1  0.796  0.820  0.236  1.0
  O  O9  1  0.560  0.584  0.764  1.0
  O  O10  1  0.180  0.560  0.764  1.0
  O  O11  1  0.820  0.440  0.236  1.0
  O  O12  1  0.440  0.416  0.236  1.0
  O  O13  1  0.416  0.796  0.236  1.0
  O  O14  1  0.204  0.180  0.764  1.0
  O  O15  1  0.584  0.204  0.764  1.0
  Si  Si16  1  0.216  0.768  1.000  1.0
  Si  Si17  1  0.232  0.216  1.000  1.0
  Si  Si18  1  0.768  0.784  0.000  1.0
  Si  Si19  1  0.784  0.232  1.000  1.0
  V  V20  1  0.342  0.342  0.684  1.0
  V  V21  1  0.658  0.658  0.316  1.0
[/CIF]
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