The material described by YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(5)YZr3 tetrahedra, corners with three equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(5)YZr3 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(2)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(6)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(3)YZr3 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(1)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(5)YZr3 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent O(3)YZr3 tetrahedra, corners with four equivalent O(1)Zr4 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(5)YZr3 tetrahedra. In the fourth O site, O(4) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(2)Zr4 tetrahedra, edges with two equivalent O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(6)YZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(5)YZr3 tetrahedra, corners with four equivalent O(2)Zr4 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(3)YZr3 tetrahedra. In the sixth O site, O(6) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(5)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(1)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, edges with two equivalent O(5)YZr3 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_YZr5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   6.415
_cell_length_c   7.400
_cell_angle_alpha   72.643
_cell_angle_beta   72.643
_cell_angle_gamma   47.524
_symmetry_Int_Tables_number   1
_cell_volume   212.349
_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  0.000  1.000  0.500  1.0
  Zr  Zr1  1  0.994  0.006  0.000  1.0
  Zr  Zr2  1  0.670  0.664  0.666  1.0
  Zr  Zr3  1  0.333  0.333  0.834  1.0
  Zr  Zr4  1  0.336  0.330  0.334  1.0
  Zr  Zr5  1  0.667  0.667  0.166  1.0
  O  O6  1  0.430  0.928  0.928  1.0
  O  O7  1  0.909  0.404  0.906  1.0
  O  O8  1  0.098  0.574  0.598  1.0
  O  O9  1  0.262  0.761  0.767  1.0
  O  O10  1  0.567  0.073  0.576  1.0
  O  O11  1  0.727  0.254  0.751  1.0
  O  O12  1  0.746  0.273  0.249  1.0
  O  O13  1  0.927  0.433  0.424  1.0
  O  O14  1  0.426  0.902  0.402  1.0
  O  O15  1  0.239  0.738  0.233  1.0
  O  O16  1  0.596  0.091  0.094  1.0
  O  O17  1  0.072  0.570  0.072  1.0
[/CIF]
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The material described by YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(5)YZr3 tetrahedra, corners with three equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(5)YZr3 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(2)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(6)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(3)YZr3 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(1)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(5)YZr3 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent O(3)YZr3 tetrahedra, corners with four equivalent O(1)Zr4 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(5)YZr3 tetrahedra. In the fourth O site, O(4) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(2)Zr4 tetrahedra, edges with two equivalent O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(6)YZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(5)YZr3 tetrahedra, corners with four equivalent O(2)Zr4 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(3)YZr3 tetrahedra. In the sixth O site, O(6) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(5)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(1)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, edges with two equivalent O(5)YZr3 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_YZr5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   6.415
_cell_length_c   7.400
_cell_angle_alpha   72.643
_cell_angle_beta   72.643
_cell_angle_gamma   47.524
_symmetry_Int_Tables_number   1
_cell_volume   212.349
_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  0.000  1.000  0.500  1.0
  Zr  Zr1  1  0.994  0.006  0.000  1.0
  Zr  Zr2  1  0.670  0.664  0.666  1.0
  Zr  Zr3  1  0.333  0.333  0.834  1.0
  Zr  Zr4  1  0.336  0.330  0.334  1.0
  Zr  Zr5  1  0.667  0.667  0.166  1.0
  O  O6  1  0.430  0.928  0.928  1.0
  O  O7  1  0.909  0.404  0.906  1.0
  O  O8  1  0.098  0.574  0.598  1.0
  O  O9  1  0.262  0.761  0.767  1.0
  O  O10  1  0.567  0.073  0.576  1.0
  O  O11  1  0.727  0.254  0.751  1.0
  O  O12  1  0.746  0.273  0.249  1.0
  O  O13  1  0.927  0.433  0.424  1.0
  O  O14  1  0.426  0.902  0.402  1.0
  O  O15  1  0.239  0.738  0.233  1.0
  O  O16  1  0.596  0.091  0.094  1.0
  O  O17  1  0.072  0.570  0.072  1.0
[/CIF]
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