The crystal structure described by Ca2FeP2(H2O5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) and one O(5) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one P(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one Fe(1), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one P(1), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeP2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.782
_cell_length_c   6.634
_cell_angle_alpha   89.914
_cell_angle_beta   103.132
_cell_angle_gamma   108.595
_symmetry_Int_Tables_number   1
_cell_volume   196.381
_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
  Ca  Ca0  1  0.168  0.402  0.768  1.0
  Ca  Ca1  1  0.832  0.598  0.232  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  P  P3  1  0.148  0.242  0.233  1.0
  P  P4  1  0.852  0.758  0.767  1.0
  H  H5  1  0.416  0.721  0.334  1.0
  H  H6  1  0.584  0.279  0.666  1.0
  H  H7  1  0.310  0.067  0.571  1.0
  H  H8  1  0.690  0.933  0.429  1.0
  O  O9  1  0.375  0.298  0.116  1.0
  O  O10  1  0.625  0.702  0.884  1.0
  O  O11  1  0.119  1.000  0.334  1.0
  O  O12  1  0.881  0.000  0.666  1.0
  O  O13  1  0.432  0.155  0.706  1.0
  O  O14  1  0.568  0.845  0.294  1.0
  O  O15  1  0.894  0.242  0.069  1.0
  O  O16  1  0.106  0.758  0.931  1.0
  O  O17  1  0.201  0.459  0.397  1.0
  O  O18  1  0.799  0.541  0.603  1.0
[/CIF]
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The crystal structure described by Ca2FeP2(H2O5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) and one O(5) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one P(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one Fe(1), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one P(1), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeP2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.782
_cell_length_c   6.634
_cell_angle_alpha   89.914
_cell_angle_beta   103.132
_cell_angle_gamma   108.595
_symmetry_Int_Tables_number   1
_cell_volume   196.381
_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
  Ca  Ca0  1  0.168  0.402  0.768  1.0
  Ca  Ca1  1  0.832  0.598  0.232  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  P  P3  1  0.148  0.242  0.233  1.0
  P  P4  1  0.852  0.758  0.767  1.0
  H  H5  1  0.416  0.721  0.334  1.0
  H  H6  1  0.584  0.279  0.666  1.0
  H  H7  1  0.310  0.067  0.571  1.0
  H  H8  1  0.690  0.933  0.429  1.0
  O  O9  1  0.375  0.298  0.116  1.0
  O  O10  1  0.625  0.702  0.884  1.0
  O  O11  1  0.119  1.000  0.334  1.0
  O  O12  1  0.881  0.000  0.666  1.0
  O  O13  1  0.432  0.155  0.706  1.0
  O  O14  1  0.568  0.845  0.294  1.0
  O  O15  1  0.894  0.242  0.069  1.0
  O  O16  1  0.106  0.758  0.931  1.0
  O  O17  1  0.201  0.459  0.397  1.0
  O  O18  1  0.799  0.541  0.603  1.0
[/CIF]
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