The material described by Zr2P3H3O13 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(15), one O(16), one O(17), one O(2), and one O(3) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(18), one O(19), one O(20), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Zr site, Zr(3) is bonded to one O(21), one O(22), one O(23), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(11), one O(12), one O(24), one O(25), and one O(26) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the second P site, P(2) is bonded to one O(12), one O(18), one O(22), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(19), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the fourth P site, P(4) is bonded to one O(16), one O(24), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the fifth P site, P(5) is bonded to one O(17), one O(25), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the sixth P site, P(6) is bonded to one O(15), one O(26), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(23) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(14) and one O(24) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(13) and one O(16) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(14) and one O(20) atom. There are twenty-six 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(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) 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(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(5) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one H(3), one H(4), and one H(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Zr(1), one P(4), and one H(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Zr(2), one P(1), and one H(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Zr(3), one P(3), and one H(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Zr(4), one P(4), and one H(4) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(6) atom. is represented by the CIF card [CIF]
data_Zr2P3H3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.889
_cell_length_b   8.901
_cell_length_c   9.437
_cell_angle_alpha   62.886
_cell_angle_beta   62.292
_cell_angle_gamma   60.353
_symmetry_Int_Tables_number   1
_cell_volume   549.244
_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
  Zr  Zr0  1  0.349  0.349  0.942  1.0
  Zr  Zr1  1  0.848  0.858  0.442  1.0
  Zr  Zr2  1  0.647  0.643  0.051  1.0
  Zr  Zr3  1  0.142  0.152  0.551  1.0
  P  P4  1  0.249  0.964  0.244  1.0
  P  P5  1  0.535  0.250  0.249  1.0
  P  P6  1  0.963  0.536  0.248  1.0
  P  P7  1  0.462  0.747  0.744  1.0
  P  P8  1  0.036  0.471  0.741  1.0
  P  P9  1  0.752  0.031  0.756  1.0
  H  H10  1  0.455  0.485  0.465  1.0
  H  H11  1  0.646  0.525  0.388  1.0
  H  H12  1  0.936  0.013  0.978  1.0
  H  H13  1  0.160  0.954  0.885  1.0
  H  H14  1  0.493  0.540  0.591  1.0
  H  H15  1  0.059  0.966  0.098  1.0
  O  O16  1  0.122  0.516  0.087  1.0
  O  O17  1  0.258  0.137  0.097  1.0
  O  O18  1  0.503  0.275  0.092  1.0
  O  O19  1  0.006  0.645  0.594  1.0
  O  O20  1  0.769  0.011  0.594  1.0
  O  O21  1  0.625  0.774  0.589  1.0
  O  O22  1  0.869  0.491  0.900  1.0
  O  O23  1  0.741  0.857  0.903  1.0
  O  O24  1  0.489  0.717  0.906  1.0
  O  O25  1  0.995  0.362  0.396  1.0
  O  O26  1  0.224  0.984  0.407  1.0
  O  O27  1  0.369  0.228  0.405  1.0
  O  O28  1  0.546  0.483  0.497  1.0
  O  O29  1  0.048  0.005  0.981  1.0
  O  O30  1  0.577  0.190  0.800  1.0
  O  O31  1  0.433  0.582  0.758  1.0
  O  O32  1  0.206  0.430  0.779  1.0
  O  O33  1  0.705  0.080  0.279  1.0
  O  O34  1  0.932  0.698  0.292  1.0
  O  O35  1  0.080  0.933  0.264  1.0
  O  O36  1  0.421  0.801  0.203  1.0
  O  O37  1  0.563  0.421  0.223  1.0
  O  O38  1  0.784  0.569  0.227  1.0
  O  O39  1  0.289  0.920  0.725  1.0
  O  O40  1  0.066  0.313  0.692  1.0
  O  O41  1  0.920  0.066  0.727  1.0
[/CIF]
.
The material described by Zr2P3H3O13 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(15), one O(16), one O(17), one O(2), and one O(3) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(18), one O(19), one O(20), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Zr site, Zr(3) is bonded to one O(21), one O(22), one O(23), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Zr site, Zr(4) is bonded to one O(10), one O(11), one O(12), one O(24), one O(25), and one O(26) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the second P site, P(2) is bonded to one O(12), one O(18), one O(22), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(19), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. In the fourth P site, P(4) is bonded to one O(16), one O(24), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the fifth P site, P(5) is bonded to one O(17), one O(25), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the sixth P site, P(6) is bonded to one O(15), one O(26), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a linear geometry to one O(13) and one O(23) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(14) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(14) and one O(24) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(13) and one O(16) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(14) and one O(20) atom. There are twenty-six 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(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) 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(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(5) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one H(3), one H(4), and one H(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Zr(1), one P(4), and one H(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Zr(2), one P(1), and one H(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Zr(3), one P(3), and one H(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Zr(4), one P(4), and one H(4) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(6) atom. is represented by the CIF card [CIF]
data_Zr2P3H3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.889
_cell_length_b   8.901
_cell_length_c   9.437
_cell_angle_alpha   62.886
_cell_angle_beta   62.292
_cell_angle_gamma   60.353
_symmetry_Int_Tables_number   1
_cell_volume   549.244
_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
  Zr  Zr0  1  0.349  0.349  0.942  1.0
  Zr  Zr1  1  0.848  0.858  0.442  1.0
  Zr  Zr2  1  0.647  0.643  0.051  1.0
  Zr  Zr3  1  0.142  0.152  0.551  1.0
  P  P4  1  0.249  0.964  0.244  1.0
  P  P5  1  0.535  0.250  0.249  1.0
  P  P6  1  0.963  0.536  0.248  1.0
  P  P7  1  0.462  0.747  0.744  1.0
  P  P8  1  0.036  0.471  0.741  1.0
  P  P9  1  0.752  0.031  0.756  1.0
  H  H10  1  0.455  0.485  0.465  1.0
  H  H11  1  0.646  0.525  0.388  1.0
  H  H12  1  0.936  0.013  0.978  1.0
  H  H13  1  0.160  0.954  0.885  1.0
  H  H14  1  0.493  0.540  0.591  1.0
  H  H15  1  0.059  0.966  0.098  1.0
  O  O16  1  0.122  0.516  0.087  1.0
  O  O17  1  0.258  0.137  0.097  1.0
  O  O18  1  0.503  0.275  0.092  1.0
  O  O19  1  0.006  0.645  0.594  1.0
  O  O20  1  0.769  0.011  0.594  1.0
  O  O21  1  0.625  0.774  0.589  1.0
  O  O22  1  0.869  0.491  0.900  1.0
  O  O23  1  0.741  0.857  0.903  1.0
  O  O24  1  0.489  0.717  0.906  1.0
  O  O25  1  0.995  0.362  0.396  1.0
  O  O26  1  0.224  0.984  0.407  1.0
  O  O27  1  0.369  0.228  0.405  1.0
  O  O28  1  0.546  0.483  0.497  1.0
  O  O29  1  0.048  0.005  0.981  1.0
  O  O30  1  0.577  0.190  0.800  1.0
  O  O31  1  0.433  0.582  0.758  1.0
  O  O32  1  0.206  0.430  0.779  1.0
  O  O33  1  0.705  0.080  0.279  1.0
  O  O34  1  0.932  0.698  0.292  1.0
  O  O35  1  0.080  0.933  0.264  1.0
  O  O36  1  0.421  0.801  0.203  1.0
  O  O37  1  0.563  0.421  0.223  1.0
  O  O38  1  0.784  0.569  0.227  1.0
  O  O39  1  0.289  0.920  0.725  1.0
  O  O40  1  0.066  0.313  0.692  1.0
  O  O41  1  0.920  0.066  0.727  1.0
[/CIF]
.