The material described by BaFe2(PO4)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(12), one O(14), one O(16), one O(5), one O(7), one O(9), three equivalent O(1), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with six equivalent Ba(1)O12 cuboctahedra, edges with three equivalent P(1)O4 tetrahedra, edges with three equivalent P(4)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Ba site, Ba(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), one O(8), three equivalent O(2), and three equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with six equivalent Ba(2)O12 cuboctahedra, edges with three equivalent P(2)O4 tetrahedra, edges with three equivalent P(3)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, edges with three equivalent Fe(4)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second P site, P(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(15), and one O(3) atom to form PO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(16), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Ba(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(3), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(3), one Fe(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(3), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(3), one Fe(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(3), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(3), one Fe(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), and one P(4) atom. is represented by the CIF card [CIF]
data_BaFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   4.946
_cell_length_c   8.455
_cell_angle_alpha   90.269
_cell_angle_beta   106.497
_cell_angle_gamma   119.975
_symmetry_Int_Tables_number   1
_cell_volume   169.038
_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  0.000  0.999  1.000  1.0
  Fe  Fe1  1  0.658  0.825  0.490  1.0
  Fe  Fe2  1  0.345  0.174  0.510  1.0
  O  O3  1  0.723  0.361  0.085  1.0
  O  O4  1  0.281  0.639  0.915  1.0
  O  O5  1  0.586  0.153  0.341  1.0
  O  O6  1  0.904  0.752  0.342  1.0
  O  O7  1  0.185  0.433  0.340  1.0
  O  O8  1  0.411  0.848  0.658  1.0
  O  O9  1  0.092  0.247  0.657  1.0
  O  O10  1  0.815  0.568  0.663  1.0
  P  P11  1  0.849  0.425  0.276  1.0
  P  P12  1  0.150  0.575  0.724  1.0
[/CIF]
.
The material described by BaFe2(PO4)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(12), one O(14), one O(16), one O(5), one O(7), one O(9), three equivalent O(1), and three equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, edges with six equivalent Ba(1)O12 cuboctahedra, edges with three equivalent P(1)O4 tetrahedra, edges with three equivalent P(4)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Ba site, Ba(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), one O(8), three equivalent O(2), and three equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, edges with six equivalent Ba(2)O12 cuboctahedra, edges with three equivalent P(2)O4 tetrahedra, edges with three equivalent P(3)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, edges with three equivalent Fe(4)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, edges with three equivalent Fe(3)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second P site, P(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(15), and one O(3) atom to form PO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(16), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Ba(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(3), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(3), one Fe(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(3), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(3), one Fe(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(3), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(3), one Fe(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), and one P(4) atom. is represented by the CIF card [CIF]
data_BaFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   4.946
_cell_length_c   8.455
_cell_angle_alpha   90.269
_cell_angle_beta   106.497
_cell_angle_gamma   119.975
_symmetry_Int_Tables_number   1
_cell_volume   169.038
_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  0.000  0.999  1.000  1.0
  Fe  Fe1  1  0.658  0.825  0.490  1.0
  Fe  Fe2  1  0.345  0.174  0.510  1.0
  O  O3  1  0.723  0.361  0.085  1.0
  O  O4  1  0.281  0.639  0.915  1.0
  O  O5  1  0.586  0.153  0.341  1.0
  O  O6  1  0.904  0.752  0.342  1.0
  O  O7  1  0.185  0.433  0.340  1.0
  O  O8  1  0.411  0.848  0.658  1.0
  O  O9  1  0.092  0.247  0.657  1.0
  O  O10  1  0.815  0.568  0.663  1.0
  P  P11  1  0.849  0.425  0.276  1.0
  P  P12  1  0.150  0.575  0.724  1.0
[/CIF]
.