The material structure described by MgZrP2(H2O3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra. In the second Mg site, Mg(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 Mg(2)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-50°. 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 Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mg(1), one H(1), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Mg(1), one H(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mg(2), one H(5), and one H(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one H(7), and one H(8) atom. is represented by the CIF card [CIF]
data_MgZrP2(H2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.360
_cell_length_b   9.519
_cell_length_c   9.713
_cell_angle_alpha   97.096
_cell_angle_beta   91.612
_cell_angle_gamma   90.422
_symmetry_Int_Tables_number   1
_cell_volume   491.545
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.746  0.252  0.510  1.0
  Zr  Zr3  1  0.254  0.748  0.490  1.0
  P  P4  1  0.736  0.550  0.319  1.0
  P  P5  1  0.264  0.450  0.681  1.0
  P  P6  1  0.768  0.939  0.678  1.0
  P  P7  1  0.232  0.061  0.322  1.0
  H  H8  1  0.558  0.093  0.125  1.0
  H  H9  1  0.442  0.907  0.875  1.0
  H  H10  1  0.796  0.175  0.194  1.0
  H  H11  1  0.204  0.825  0.806  1.0
  H  H12  1  0.858  0.741  0.058  1.0
  H  H13  1  0.142  0.259  0.942  1.0
  H  H14  1  0.905  0.837  0.201  1.0
  H  H15  1  0.095  0.163  0.799  1.0
  H  H16  1  0.934  0.552  0.867  1.0
  H  H17  1  0.066  0.448  0.133  1.0
  H  H18  1  0.725  0.641  0.800  1.0
  H  H19  1  0.275  0.359  0.200  1.0
  H  H20  1  0.672  0.237  0.976  1.0
  H  H21  1  0.328  0.763  0.024  1.0
  H  H22  1  0.590  0.279  0.826  1.0
  H  H23  1  0.410  0.721  0.174  1.0
  O  O24  1  0.683  0.411  0.381  1.0
  O  O25  1  0.317  0.589  0.619  1.0
  O  O26  1  0.765  0.516  0.161  1.0
  O  O27  1  0.235  0.484  0.839  1.0
  O  O28  1  0.517  0.655  0.350  1.0
  O  O29  1  0.483  0.345  0.650  1.0
  O  O30  1  0.977  0.622  0.384  1.0
  O  O31  1  0.023  0.378  0.616  1.0
  O  O32  1  0.995  0.844  0.634  1.0
  O  O33  1  0.005  0.156  0.366  1.0
  O  O34  1  0.740  0.945  0.837  1.0
  O  O35  1  0.260  0.055  0.163  1.0
  O  O36  1  0.530  0.873  0.603  1.0
  O  O37  1  0.470  0.127  0.397  1.0
  O  O38  1  0.813  0.091  0.640  1.0
  O  O39  1  0.187  0.909  0.360  1.0
  O  O40  1  0.727  0.131  0.104  1.0
  O  O41  1  0.273  0.869  0.896  1.0
  O  O42  1  0.852  0.839  0.103  1.0
  O  O43  1  0.148  0.161  0.897  1.0
  O  O44  1  0.774  0.604  0.886  1.0
  O  O45  1  0.226  0.396  0.114  1.0
  O  O46  1  0.656  0.315  0.919  1.0
  O  O47  1  0.344  0.685  0.081  1.0
[/CIF]
.
The material structure described by MgZrP2(H2O3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra. In the second Mg site, Mg(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 Mg(2)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-50°. 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 Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one P(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mg(1), one H(1), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Mg(1), one H(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mg(2), one H(5), and one H(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one H(7), and one H(8) atom. is represented by the CIF card [CIF]
data_MgZrP2(H2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.360
_cell_length_b   9.519
_cell_length_c   9.713
_cell_angle_alpha   97.096
_cell_angle_beta   91.612
_cell_angle_gamma   90.422
_symmetry_Int_Tables_number   1
_cell_volume   491.545
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.746  0.252  0.510  1.0
  Zr  Zr3  1  0.254  0.748  0.490  1.0
  P  P4  1  0.736  0.550  0.319  1.0
  P  P5  1  0.264  0.450  0.681  1.0
  P  P6  1  0.768  0.939  0.678  1.0
  P  P7  1  0.232  0.061  0.322  1.0
  H  H8  1  0.558  0.093  0.125  1.0
  H  H9  1  0.442  0.907  0.875  1.0
  H  H10  1  0.796  0.175  0.194  1.0
  H  H11  1  0.204  0.825  0.806  1.0
  H  H12  1  0.858  0.741  0.058  1.0
  H  H13  1  0.142  0.259  0.942  1.0
  H  H14  1  0.905  0.837  0.201  1.0
  H  H15  1  0.095  0.163  0.799  1.0
  H  H16  1  0.934  0.552  0.867  1.0
  H  H17  1  0.066  0.448  0.133  1.0
  H  H18  1  0.725  0.641  0.800  1.0
  H  H19  1  0.275  0.359  0.200  1.0
  H  H20  1  0.672  0.237  0.976  1.0
  H  H21  1  0.328  0.763  0.024  1.0
  H  H22  1  0.590  0.279  0.826  1.0
  H  H23  1  0.410  0.721  0.174  1.0
  O  O24  1  0.683  0.411  0.381  1.0
  O  O25  1  0.317  0.589  0.619  1.0
  O  O26  1  0.765  0.516  0.161  1.0
  O  O27  1  0.235  0.484  0.839  1.0
  O  O28  1  0.517  0.655  0.350  1.0
  O  O29  1  0.483  0.345  0.650  1.0
  O  O30  1  0.977  0.622  0.384  1.0
  O  O31  1  0.023  0.378  0.616  1.0
  O  O32  1  0.995  0.844  0.634  1.0
  O  O33  1  0.005  0.156  0.366  1.0
  O  O34  1  0.740  0.945  0.837  1.0
  O  O35  1  0.260  0.055  0.163  1.0
  O  O36  1  0.530  0.873  0.603  1.0
  O  O37  1  0.470  0.127  0.397  1.0
  O  O38  1  0.813  0.091  0.640  1.0
  O  O39  1  0.187  0.909  0.360  1.0
  O  O40  1  0.727  0.131  0.104  1.0
  O  O41  1  0.273  0.869  0.896  1.0
  O  O42  1  0.852  0.839  0.103  1.0
  O  O43  1  0.148  0.161  0.897  1.0
  O  O44  1  0.774  0.604  0.886  1.0
  O  O45  1  0.226  0.396  0.114  1.0
  O  O46  1  0.656  0.315  0.919  1.0
  O  O47  1  0.344  0.685  0.081  1.0
[/CIF]
.