The structure described by Ca2MgP2(H2O5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one Mg(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one P(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_Ca2MgP2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.774
_cell_length_c   6.886
_cell_angle_alpha   107.642
_cell_angle_beta   97.096
_cell_angle_gamma   108.735
_symmetry_Int_Tables_number   1
_cell_volume   191.790
_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  0.348  0.701  0.240  1.0
  Ca  Ca1  1  0.652  0.299  0.760  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.337  0.664  0.757  1.0
  P  P4  1  0.663  0.336  0.243  1.0
  H  H5  1  0.854  0.876  0.602  1.0
  H  H6  1  0.146  0.124  0.398  1.0
  H  H7  1  0.080  0.171  0.684  1.0
  H  H8  1  0.920  0.829  0.316  1.0
  O  O9  1  0.932  0.050  0.723  1.0
  O  O10  1  0.403  0.257  0.074  1.0
  O  O11  1  0.597  0.743  0.926  1.0
  O  O12  1  0.891  0.333  0.127  1.0
  O  O13  1  0.109  0.667  0.873  1.0
  O  O14  1  0.633  0.161  0.375  1.0
  O  O15  1  0.367  0.839  0.625  1.0
  O  O16  1  0.722  0.627  0.384  1.0
  O  O17  1  0.278  0.373  0.616  1.0
  O  O18  1  0.068  0.950  0.277  1.0
[/CIF]
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The structure described by Ca2MgP2(H2O5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one Mg(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Mg(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one P(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_Ca2MgP2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.774
_cell_length_c   6.886
_cell_angle_alpha   107.642
_cell_angle_beta   97.096
_cell_angle_gamma   108.735
_symmetry_Int_Tables_number   1
_cell_volume   191.790
_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  0.348  0.701  0.240  1.0
  Ca  Ca1  1  0.652  0.299  0.760  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  P  P3  1  0.337  0.664  0.757  1.0
  P  P4  1  0.663  0.336  0.243  1.0
  H  H5  1  0.854  0.876  0.602  1.0
  H  H6  1  0.146  0.124  0.398  1.0
  H  H7  1  0.080  0.171  0.684  1.0
  H  H8  1  0.920  0.829  0.316  1.0
  O  O9  1  0.932  0.050  0.723  1.0
  O  O10  1  0.403  0.257  0.074  1.0
  O  O11  1  0.597  0.743  0.926  1.0
  O  O12  1  0.891  0.333  0.127  1.0
  O  O13  1  0.109  0.667  0.873  1.0
  O  O14  1  0.633  0.161  0.375  1.0
  O  O15  1  0.367  0.839  0.625  1.0
  O  O16  1  0.722  0.627  0.384  1.0
  O  O17  1  0.278  0.373  0.616  1.0
  O  O18  1  0.068  0.950  0.277  1.0
[/CIF]
.