The material described by BaV2(PO7)2 crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(3), one O(6), and one O(8) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(2), one O(4), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(2), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(12), one O(13), one O(3), and one O(6) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one V(2), and one O(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one V(1), and one O(9) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(8) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one V(2) and one P(1) atom. is represented by the CIF card [CIF]
data_BaV2(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.620
_cell_length_b   6.343
_cell_length_c   8.978
_cell_angle_alpha   44.958
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.018
_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  0.248  0.012  0.471  1.0
  Ba  Ba1  1  0.752  0.012  0.971  1.0
  V  V2  1  0.968  0.375  0.411  1.0
  V  V3  1  0.032  0.375  0.911  1.0
  V  V4  1  0.534  0.191  0.214  1.0
  V  V5  1  0.466  0.191  0.714  1.0
  P  P6  1  0.497  0.696  0.707  1.0
  P  P7  1  0.503  0.696  0.207  1.0
  P  P8  1  0.002  0.887  0.407  1.0
  P  P9  1  0.998  0.887  0.907  1.0
  O  O10  1  0.427  0.888  0.710  1.0
  O  O11  1  0.573  0.888  0.210  1.0
  O  O12  1  0.440  0.482  0.407  1.0
  O  O13  1  0.560  0.482  0.907  1.0
  O  O14  1  0.071  0.687  0.603  1.0
  O  O15  1  0.929  0.687  0.103  1.0
  O  O16  1  0.732  0.271  0.141  1.0
  O  O17  1  0.268  0.271  0.641  1.0
  O  O18  1  0.246  0.539  0.487  1.0
  O  O19  1  0.754  0.539  0.987  1.0
  O  O20  1  0.932  0.069  0.417  1.0
  O  O21  1  0.068  0.069  0.917  1.0
  O  O22  1  0.428  0.518  0.689  1.0
  O  O23  1  0.572  0.518  0.189  1.0
  O  O24  1  0.770  0.443  0.408  1.0
  O  O25  1  0.230  0.443  0.908  1.0
  O  O26  1  0.253  0.499  0.013  1.0
  O  O27  1  0.747  0.499  0.513  1.0
  O  O28  1  0.414  0.171  0.235  1.0
  O  O29  1  0.586  0.171  0.735  1.0
  O  O30  1  0.087  0.351  0.413  1.0
  O  O31  1  0.913  0.351  0.913  1.0
  O  O32  1  0.940  0.699  0.394  1.0
  O  O33  1  0.060  0.699  0.894  1.0
  O  O34  1  0.073  0.097  0.214  1.0
  O  O35  1  0.927  0.097  0.714  1.0
  O  O36  1  0.568  0.898  0.515  1.0
  O  O37  1  0.432  0.898  0.015  1.0
[/CIF]
.
The material described by BaV2(PO7)2 crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(3), one O(6), and one O(8) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(2), one O(4), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(2), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(12), one O(13), one O(3), and one O(6) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one V(2), and one O(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one V(1), and one O(9) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(8) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1) and one V(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one V(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one V(2) and one P(1) atom. is represented by the CIF card [CIF]
data_BaV2(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.620
_cell_length_b   6.343
_cell_length_c   8.978
_cell_angle_alpha   44.958
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.018
_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  0.248  0.012  0.471  1.0
  Ba  Ba1  1  0.752  0.012  0.971  1.0
  V  V2  1  0.968  0.375  0.411  1.0
  V  V3  1  0.032  0.375  0.911  1.0
  V  V4  1  0.534  0.191  0.214  1.0
  V  V5  1  0.466  0.191  0.714  1.0
  P  P6  1  0.497  0.696  0.707  1.0
  P  P7  1  0.503  0.696  0.207  1.0
  P  P8  1  0.002  0.887  0.407  1.0
  P  P9  1  0.998  0.887  0.907  1.0
  O  O10  1  0.427  0.888  0.710  1.0
  O  O11  1  0.573  0.888  0.210  1.0
  O  O12  1  0.440  0.482  0.407  1.0
  O  O13  1  0.560  0.482  0.907  1.0
  O  O14  1  0.071  0.687  0.603  1.0
  O  O15  1  0.929  0.687  0.103  1.0
  O  O16  1  0.732  0.271  0.141  1.0
  O  O17  1  0.268  0.271  0.641  1.0
  O  O18  1  0.246  0.539  0.487  1.0
  O  O19  1  0.754  0.539  0.987  1.0
  O  O20  1  0.932  0.069  0.417  1.0
  O  O21  1  0.068  0.069  0.917  1.0
  O  O22  1  0.428  0.518  0.689  1.0
  O  O23  1  0.572  0.518  0.189  1.0
  O  O24  1  0.770  0.443  0.408  1.0
  O  O25  1  0.230  0.443  0.908  1.0
  O  O26  1  0.253  0.499  0.013  1.0
  O  O27  1  0.747  0.499  0.513  1.0
  O  O28  1  0.414  0.171  0.235  1.0
  O  O29  1  0.586  0.171  0.735  1.0
  O  O30  1  0.087  0.351  0.413  1.0
  O  O31  1  0.913  0.351  0.913  1.0
  O  O32  1  0.940  0.699  0.394  1.0
  O  O33  1  0.060  0.699  0.894  1.0
  O  O34  1  0.073  0.097  0.214  1.0
  O  O35  1  0.927  0.097  0.714  1.0
  O  O36  1  0.568  0.898  0.515  1.0
  O  O37  1  0.432  0.898  0.015  1.0
[/CIF]
.