The crystal structure described by CaFeBP2(HO5)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one B(1)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-48°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent B(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. 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 corners with two equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one B(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one P(1) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and one H(1) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CaFeBP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.649
_cell_length_b   6.649
_cell_length_c   9.276
_cell_angle_alpha   69.209
_cell_angle_beta   69.209
_cell_angle_gamma   77.781
_symmetry_Int_Tables_number   1
_cell_volume   356.660
_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
  Ca  Ca0  1  0.149  0.851  0.250  1.0
  Ca  Ca1  1  0.851  0.149  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  B  B4  1  0.526  0.474  0.250  1.0
  B  B5  1  0.474  0.526  0.750  1.0
  P  P6  1  0.149  0.279  0.326  1.0
  P  P7  1  0.721  0.851  0.174  1.0
  P  P8  1  0.851  0.721  0.674  1.0
  P  P9  1  0.279  0.149  0.826  1.0
  H  H10  1  0.667  0.293  0.088  1.0
  H  H11  1  0.707  0.333  0.412  1.0
  H  H12  1  0.333  0.707  0.912  1.0
  H  H13  1  0.293  0.667  0.588  1.0
  O  O14  1  0.051  0.683  0.539  1.0
  O  O15  1  0.317  0.949  0.961  1.0
  O  O16  1  0.949  0.317  0.461  1.0
  O  O17  1  0.683  0.051  0.039  1.0
  O  O18  1  0.089  0.260  0.185  1.0
  O  O19  1  0.740  0.911  0.315  1.0
  O  O20  1  0.911  0.740  0.815  1.0
  O  O21  1  0.260  0.089  0.685  1.0
  O  O22  1  0.935  0.708  0.123  1.0
  O  O23  1  0.292  0.065  0.377  1.0
  O  O24  1  0.065  0.292  0.877  1.0
  O  O25  1  0.708  0.935  0.623  1.0
  O  O26  1  0.297  0.471  0.261  1.0
  O  O27  1  0.529  0.703  0.239  1.0
  O  O28  1  0.703  0.529  0.739  1.0
  O  O29  1  0.471  0.297  0.761  1.0
  O  O30  1  0.681  0.430  0.102  1.0
  O  O31  1  0.570  0.319  0.398  1.0
  O  O32  1  0.319  0.570  0.898  1.0
  O  O33  1  0.430  0.681  0.602  1.0
[/CIF]
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The crystal structure described by CaFeBP2(HO5)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one B(1)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-48°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent B(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. 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 corners with two equivalent Ca(1)O8 hexagonal bipyramids, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one B(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one P(1) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and one H(1) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CaFeBP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.649
_cell_length_b   6.649
_cell_length_c   9.276
_cell_angle_alpha   69.209
_cell_angle_beta   69.209
_cell_angle_gamma   77.781
_symmetry_Int_Tables_number   1
_cell_volume   356.660
_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
  Ca  Ca0  1  0.149  0.851  0.250  1.0
  Ca  Ca1  1  0.851  0.149  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  B  B4  1  0.526  0.474  0.250  1.0
  B  B5  1  0.474  0.526  0.750  1.0
  P  P6  1  0.149  0.279  0.326  1.0
  P  P7  1  0.721  0.851  0.174  1.0
  P  P8  1  0.851  0.721  0.674  1.0
  P  P9  1  0.279  0.149  0.826  1.0
  H  H10  1  0.667  0.293  0.088  1.0
  H  H11  1  0.707  0.333  0.412  1.0
  H  H12  1  0.333  0.707  0.912  1.0
  H  H13  1  0.293  0.667  0.588  1.0
  O  O14  1  0.051  0.683  0.539  1.0
  O  O15  1  0.317  0.949  0.961  1.0
  O  O16  1  0.949  0.317  0.461  1.0
  O  O17  1  0.683  0.051  0.039  1.0
  O  O18  1  0.089  0.260  0.185  1.0
  O  O19  1  0.740  0.911  0.315  1.0
  O  O20  1  0.911  0.740  0.815  1.0
  O  O21  1  0.260  0.089  0.685  1.0
  O  O22  1  0.935  0.708  0.123  1.0
  O  O23  1  0.292  0.065  0.377  1.0
  O  O24  1  0.065  0.292  0.877  1.0
  O  O25  1  0.708  0.935  0.623  1.0
  O  O26  1  0.297  0.471  0.261  1.0
  O  O27  1  0.529  0.703  0.239  1.0
  O  O28  1  0.703  0.529  0.739  1.0
  O  O29  1  0.471  0.297  0.761  1.0
  O  O30  1  0.681  0.430  0.102  1.0
  O  O31  1  0.570  0.319  0.398  1.0
  O  O32  1  0.319  0.570  0.898  1.0
  O  O33  1  0.430  0.681  0.602  1.0
[/CIF]
.