The material described by SrFeBP2(HO5)2 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. B(1) is bonded to one O(10), one O(4), one O(8), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one B(1), and one H(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(2), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Sr(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one B(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Sr(1) and one P(2) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Sr(1), one Fe(2), and one P(2) atom. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(2) atom. In the ninth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one B(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one H(1) atom. is represented by the CIF card [CIF]
data_SrFeBP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.681
_cell_length_b   6.740
_cell_length_c   9.393
_cell_angle_alpha   109.844
_cell_angle_beta   101.890
_cell_angle_gamma   103.597
_symmetry_Int_Tables_number   1
_cell_volume   367.283
_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
  Sr  Sr0  1  0.655  0.889  0.266  1.0
  Sr  Sr1  1  0.345  0.111  0.734  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.971  0.726  0.753  1.0
  B  B5  1  0.029  0.274  0.247  1.0
  P  P6  1  0.643  0.375  0.167  1.0
  P  P7  1  0.357  0.625  0.833  1.0
  P  P8  1  0.792  0.035  0.676  1.0
  P  P9  1  0.208  0.965  0.324  1.0
  H  H10  1  0.795  0.748  0.917  1.0
  H  H11  1  0.205  0.252  0.083  1.0
  H  H12  1  0.844  0.393  0.589  1.0
  H  H13  1  0.156  0.607  0.411  1.0
  O  O14  1  0.581  0.522  0.308  1.0
  O  O15  1  0.419  0.478  0.692  1.0
  O  O16  1  0.782  0.540  0.114  1.0
  O  O17  1  0.218  0.460  0.886  1.0
  O  O18  1  0.440  0.205  0.037  1.0
  O  O19  1  0.560  0.795  0.963  1.0
  O  O20  1  0.799  0.261  0.235  1.0
  O  O21  1  0.201  0.739  0.765  1.0
  O  O22  1  0.869  0.131  0.564  1.0
  O  O23  1  0.131  0.869  0.436  1.0
  O  O24  1  0.572  0.839  0.591  1.0
  O  O25  1  0.428  0.161  0.409  1.0
  O  O26  1  0.763  0.217  0.817  1.0
  O  O27  1  0.237  0.783  0.183  1.0
  O  O28  1  0.966  0.942  0.748  1.0
  O  O29  1  0.034  0.058  0.252  1.0
  O  O30  1  0.924  0.707  0.896  1.0
  O  O31  1  0.076  0.293  0.104  1.0
  O  O32  1  0.819  0.539  0.605  1.0
  O  O33  1  0.181  0.461  0.395  1.0
[/CIF]
.
The material described by SrFeBP2(HO5)2 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. B(1) is bonded to one O(10), one O(4), one O(8), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one B(1), and one H(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(2), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Sr(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one B(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Sr(1) and one P(2) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Sr(1), one Fe(2), and one P(2) atom. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(2) atom. In the ninth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one B(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one H(1) atom. is represented by the CIF card [CIF]
data_SrFeBP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.681
_cell_length_b   6.740
_cell_length_c   9.393
_cell_angle_alpha   109.844
_cell_angle_beta   101.890
_cell_angle_gamma   103.597
_symmetry_Int_Tables_number   1
_cell_volume   367.283
_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
  Sr  Sr0  1  0.655  0.889  0.266  1.0
  Sr  Sr1  1  0.345  0.111  0.734  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.971  0.726  0.753  1.0
  B  B5  1  0.029  0.274  0.247  1.0
  P  P6  1  0.643  0.375  0.167  1.0
  P  P7  1  0.357  0.625  0.833  1.0
  P  P8  1  0.792  0.035  0.676  1.0
  P  P9  1  0.208  0.965  0.324  1.0
  H  H10  1  0.795  0.748  0.917  1.0
  H  H11  1  0.205  0.252  0.083  1.0
  H  H12  1  0.844  0.393  0.589  1.0
  H  H13  1  0.156  0.607  0.411  1.0
  O  O14  1  0.581  0.522  0.308  1.0
  O  O15  1  0.419  0.478  0.692  1.0
  O  O16  1  0.782  0.540  0.114  1.0
  O  O17  1  0.218  0.460  0.886  1.0
  O  O18  1  0.440  0.205  0.037  1.0
  O  O19  1  0.560  0.795  0.963  1.0
  O  O20  1  0.799  0.261  0.235  1.0
  O  O21  1  0.201  0.739  0.765  1.0
  O  O22  1  0.869  0.131  0.564  1.0
  O  O23  1  0.131  0.869  0.436  1.0
  O  O24  1  0.572  0.839  0.591  1.0
  O  O25  1  0.428  0.161  0.409  1.0
  O  O26  1  0.763  0.217  0.817  1.0
  O  O27  1  0.237  0.783  0.183  1.0
  O  O28  1  0.966  0.942  0.748  1.0
  O  O29  1  0.034  0.058  0.252  1.0
  O  O30  1  0.924  0.707  0.896  1.0
  O  O31  1  0.076  0.293  0.104  1.0
  O  O32  1  0.819  0.539  0.605  1.0
  O  O33  1  0.181  0.461  0.395  1.0
[/CIF]
.