data_Y2Zr8O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   25.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Zr8O19
_chemical_formula_sum   'Y2 Zr8 O19'
_cell_volume   343.44
_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
  Y  Y0  1  0.0  0.83  0.43  1.0
  Y  Y1  1  0.83  0.0  0.34  1.0
  Zr  Zr2  1  0.0  0.83  0.83  1.0
  Zr  Zr3  1  0.83  0.0  0.38  1.0
  Zr  Zr4  1  0.0  0.83  0.93  1.0
  Zr  Zr5  1  0.83  0.0  0.49  1.0
  Zr  Zr6  1  0.0  0.83  0.28  1.0
  Zr  Zr7  1  0.83  0.0  0.84  1.0
  Zr  Zr8  1  0.0  0.83  0.4  1.0
  Zr  Zr9  1  0.83  0.0  0.95  1.0
  O  O10  1  0.83  0.83  0.0  1.0
  O  O11  1  0.0  0.0  0.63  1.0
  O  O12  1  0.83  0.83  0.02  1.0
  O  O13  1  0.0  0.0  0.81  1.0
  O  O14  1  0.83  0.83  0.07  1.0
  O  O15  1  0.83  0.83  0.89  1.0
  O  O16  1  0.83  0.83  0.7  1.0
  O  O17  1  0.0  0.0  0.4  1.0
  O  O18  1  0.0  0.0  0.97  1.0
  O  O19  1  0.83  0.83  0.76  1.0
  O  O20  1  0.83  0.83  0.23  1.0
  O  O21  1  0.0  0.0  0.55  1.0
  O  O22  1  0.0  0.0  0.15  1.0
  O  O23  1  0.83  0.83  0.26  1.0
  O  O24  1  0.0  0.0  0.0  1.0
  O  O25  1  0.83  0.83  0.51  1.0
  O  O26  1  0.0  0.0  0.22  1.0
  O  O27  1  0.83  0.83  0.54  1.0
  O  O28  1  0.0  0.0  0.37  1.0

data_Y2Zr8O19
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   25.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Zr8O19
_chemical_formula_sum   'Y2 Zr8 O19'
_cell_volume   343.44
_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
  Y  Y0  1  -0.0  0.83  0.43  1.0
  Y  Y1  1  0.83  0.0  0.34  1.0
  Zr  Zr2  1  -0.0  0.83  0.28  1.0
  Zr  Zr3  1  -0.0  0.83  0.4  1.0
  Zr  Zr4  1  -0.0  0.83  0.83  1.0
  Zr  Zr5  1  -0.0  0.83  0.93  1.0
  Zr  Zr6  1  0.83  0.0  0.38  1.0
  Zr  Zr7  1  0.83  0.0  0.49  1.0
  Zr  Zr8  1  0.83  0.0  0.84  1.0
  Zr  Zr9  1  0.83  0.0  0.95  1.0
  O  O10  1  0.0  0.0  0.0  1.0
  O  O11  1  0.0  0.0  0.15  1.0
  O  O12  1  0.0  0.0  0.22  1.0
  O  O13  1  0.0  0.0  0.37  1.0
  O  O14  1  0.0  0.0  0.4  1.0
  O  O15  1  0.0  0.0  0.55  1.0
  O  O16  1  0.0  0.0  0.63  1.0
  O  O17  1  0.0  0.0  0.81  1.0
  O  O18  1  0.0  0.0  0.97  1.0
  O  O19  1  0.83  0.83  0.0  1.0
  O  O20  1  0.83  0.83  0.02  1.0
  O  O21  1  0.83  0.83  0.07  1.0
  O  O22  1  0.83  0.83  0.23  1.0
  O  O23  1  0.83  0.83  0.26  1.0
  O  O24  1  0.83  0.83  0.51  1.0
  O  O25  1  0.83  0.83  0.54  1.0
  O  O26  1  0.83  0.83  0.7  1.0
  O  O27  1  0.83  0.83  0.76  1.0
  O  O28  1  0.83  0.83  0.89  1.0

Y Y Zr Zr Zr Zr Zr Zr Zr Zr O O O O O O O O O O O O O O O O O O O
(ZrOY)2Zr6O17 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr6O17 cluster and two ZrOY clusters. In the Zr6O17 cluster, there are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(6), one O(10), one O(4), and one O(6) atom. The Zr(1)-Zr(6) bond length is 0.96 Å. The Zr(1)-O(10) bond length is 1.94 Å. The Zr(1)-O(4) bond length is 0.83 Å. The Zr(1)-O(6) bond length is 1.65 Å. In the second Zr site, Zr(3) is bonded in a 2-coordinate geometry to one O(6) and one O(9) atom. The Zr(3)-O(6) bond length is 1.36 Å. The Zr(3)-O(9) bond length is 1.07 Å. In the third Zr site, Zr(4,5) is bonded in a single-bond geometry to one O(12) and one O(14,16) atom. The Zr(4,5)-O(12) bond length is 1.69 Å. The Zr(4,5)-O(14,16) bond length is 0.82 Å. In the fourth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Zr(1), one O(4), and one O(6) atom. The Zr(6)-O(4) bond length is 1.07 Å. The Zr(6)-O(6) bond length is 1.36 Å. In the fifth Zr site, Zr(8) is bonded in a single-bond geometry to one O(1), one O(6), and one O(9) atom. The Zr(8)-O(1) bond length is 1.55 Å. The Zr(8)-O(6) bond length is 1.65 Å. The Zr(8)-O(9) bond length is 0.83 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(8), one O(15), and one O(3) atom. The O(1)-O(15) bond length is 0.90 Å. The O(1)-O(3) bond length is 0.42 Å. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one O(12) and one O(7) atom. The O(2)-O(12) bond length is 1.99 Å. The O(2)-O(7) bond length is 2.05 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one O(1), one O(15), and one O(5) atom. The O(3)-O(15) bond length is 1.00 Å. The O(3)-O(5) bond length is 1.48 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(6), and one O(10) atom. The O(4)-O(10) bond length is 1.59 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one O(13) and one O(3) atom. The O(5)-O(13) bond length is 2.05 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), one Zr(6), and one Zr(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one O(10) and one O(2) atom. The O(7)-O(10) bond length is 1.48 Å. In the eighth O site, O(9) is bonded in a distorted single-bond geometry to one Zr(3), one Zr(8), and one O(15) atom. The O(9)-O(15) bond length is 0.89 Å. In the ninth O site, O(10) is bonded in a 3-coordinate geometry to one Zr(1), one O(4), and one O(7) atom. In the tenth O site, O(11,18) is bonded in a water-like geometry to one O(14,16) and one O(17) atom. The O(11,18)-O(14,16) bond length is 0.88 Å. The O(11,18)-O(17) bond length is 0.92 Å. In the eleventh O site, O(12) is bonded in a 2-coordinate geometry to one Zr(4,5); one O(11,18); and one O(2) atom. The O(12)-O(11,18) bond length is 0.92 Å. In the twelfth O site, O(13) is bonded in a bent 150 degrees geometry to one O(17) and one O(5) atom. The O(13)-O(17) bond length is 1.99 Å. In the thirteenth O site, O(14,16) is bonded in a single-bond geometry to one Zr(4,5) and one O(11,18) atom. In the fourteenth O site, O(15) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(9) atom. In the fifteenth O site, O(17) is bonded in a 2-coordinate geometry to one Zr(4,5); one O(11,18); and one O(13) atom. The O(17)-Zr(4,5) bond length is 1.69 Å. In each ZrOY cluster, Y(1,2) is bonded in a distorted single-bond geometry to one O(8,19) atom. The Y(1,2)-O(8,19) bond length is 0.93 Å. Zr(2,7) is bonded in a single-bond geometry to one O(8,19) atom. The Zr(2,7)-O(8,19) bond length is 0.67 Å. O(8,19) is bonded in a distorted single-bond geometry to one Y(1,2) and one Zr(2,7) atom.