The material described by Ba(PO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(6), and three equivalent O(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(2) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(PO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.508
_cell_length_b   8.353
_cell_length_c   13.454
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   506.584
_cell_formula_units_Z   4
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  0.012  0.448  0.125  1.0
  Ba  Ba1  1  0.512  0.052  0.875  1.0
  Ba  Ba2  1  0.988  0.948  0.375  1.0
  Ba  Ba3  1  0.488  0.552  0.625  1.0
  P  P4  1  0.963  0.674  0.847  1.0
  P  P5  1  0.463  0.826  0.153  1.0
  P  P6  1  0.037  0.174  0.653  1.0
  P  P7  1  0.537  0.326  0.347  1.0
  P  P8  1  0.459  0.469  0.897  1.0
  P  P9  1  0.959  0.031  0.103  1.0
  P  P10  1  0.541  0.969  0.603  1.0
  P  P11  1  0.041  0.531  0.397  1.0
  O  O12  1  0.530  0.663  0.117  1.0
  O  O13  1  0.030  0.837  0.883  1.0
  O  O14  1  0.470  0.163  0.383  1.0
  O  O15  1  0.970  0.337  0.617  1.0
  O  O16  1  0.500  0.371  0.242  1.0
  O  O17  1  0.000  0.129  0.758  1.0
  O  O18  1  0.500  0.871  0.258  1.0
  O  O19  1  1.000  0.629  0.742  1.0
  O  O20  1  0.538  0.381  0.989  1.0
  O  O21  1  0.038  0.119  0.011  1.0
  O  O22  1  0.462  0.881  0.511  1.0
  O  O23  1  0.962  0.619  0.489  1.0
  O  O24  1  0.365  0.458  0.416  1.0
  O  O25  1  0.865  0.042  0.584  1.0
  O  O26  1  0.635  0.958  0.084  1.0
  O  O27  1  0.135  0.542  0.916  1.0
  O  O28  1  0.867  0.364  0.385  1.0
  O  O29  1  0.367  0.136  0.615  1.0
  O  O30  1  0.133  0.864  0.115  1.0
  O  O31  1  0.633  0.636  0.885  1.0
  O  O32  1  0.025  0.621  0.302  1.0
  O  O33  1  0.525  0.879  0.698  1.0
  O  O34  1  0.975  0.121  0.198  1.0
  O  O35  1  0.475  0.379  0.802  1.0
[/CIF]
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The material described by Ba(PO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(6), and three equivalent O(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(2) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(PO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.508
_cell_length_b   8.353
_cell_length_c   13.454
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   506.584
_cell_formula_units_Z   4
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  0.012  0.448  0.125  1.0
  Ba  Ba1  1  0.512  0.052  0.875  1.0
  Ba  Ba2  1  0.988  0.948  0.375  1.0
  Ba  Ba3  1  0.488  0.552  0.625  1.0
  P  P4  1  0.963  0.674  0.847  1.0
  P  P5  1  0.463  0.826  0.153  1.0
  P  P6  1  0.037  0.174  0.653  1.0
  P  P7  1  0.537  0.326  0.347  1.0
  P  P8  1  0.459  0.469  0.897  1.0
  P  P9  1  0.959  0.031  0.103  1.0
  P  P10  1  0.541  0.969  0.603  1.0
  P  P11  1  0.041  0.531  0.397  1.0
  O  O12  1  0.530  0.663  0.117  1.0
  O  O13  1  0.030  0.837  0.883  1.0
  O  O14  1  0.470  0.163  0.383  1.0
  O  O15  1  0.970  0.337  0.617  1.0
  O  O16  1  0.500  0.371  0.242  1.0
  O  O17  1  0.000  0.129  0.758  1.0
  O  O18  1  0.500  0.871  0.258  1.0
  O  O19  1  1.000  0.629  0.742  1.0
  O  O20  1  0.538  0.381  0.989  1.0
  O  O21  1  0.038  0.119  0.011  1.0
  O  O22  1  0.462  0.881  0.511  1.0
  O  O23  1  0.962  0.619  0.489  1.0
  O  O24  1  0.365  0.458  0.416  1.0
  O  O25  1  0.865  0.042  0.584  1.0
  O  O26  1  0.635  0.958  0.084  1.0
  O  O27  1  0.135  0.542  0.916  1.0
  O  O28  1  0.867  0.364  0.385  1.0
  O  O29  1  0.367  0.136  0.615  1.0
  O  O30  1  0.133  0.864  0.115  1.0
  O  O31  1  0.633  0.636  0.885  1.0
  O  O32  1  0.025  0.621  0.302  1.0
  O  O33  1  0.525  0.879  0.698  1.0
  O  O34  1  0.975  0.121  0.198  1.0
  O  O35  1  0.475  0.379  0.802  1.0
[/CIF]
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