The material structure described by Zr6Nb2O17 is Baddeleyite-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Zr site, Zr(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O7 pentagonal bipyramids and edges with two equivalent Nb(1)O7 pentagonal bipyramids. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(6), one O(7), one O(8), and one O(9) atom. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(15), two equivalent O(16), and two equivalent O(17) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent Zr(3)O7 pentagonal bipyramids and edges with two equivalent Zr(3)O7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(9) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fourth O site, O(4) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Zr(3), one Zr(5), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Zr(3), one Zr(4), and one Nb(1) atom. In the seventh O site, O(7) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the eighth O site, O(8) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Zr(6) atom. In the eleventh O site, O(11) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the twelfth O site, O(12) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fifteenth O site, O(15) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the sixteenth O site, O(16) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6) and two equivalent Zr(7) atoms. is represented by the CIF card [CIF]
data_Zr6Nb2O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.182
_cell_length_b   21.182
_cell_length_c   5.032
_cell_angle_alpha   83.937
_cell_angle_beta   83.937
_cell_angle_gamma   14.461
_symmetry_Int_Tables_number   1
_cell_volume   560.591
_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  0.738  0.262  0.500  1.0
  Zr  Zr1  1  0.235  0.765  0.000  1.0
  Zr  Zr2  1  0.813  0.055  0.043  1.0
  Zr  Zr3  1  0.327  0.415  0.110  1.0
  Zr  Zr4  1  0.831  0.912  0.638  1.0
  Zr  Zr5  1  0.195  0.422  0.698  1.0
  Zr  Zr6  1  0.219  0.282  0.239  1.0
  Zr  Zr7  1  0.718  0.781  0.761  1.0
  Zr  Zr8  1  0.578  0.805  0.302  1.0
  Zr  Zr9  1  0.088  0.169  0.362  1.0
  Zr  Zr10  1  0.585  0.673  0.890  1.0
  Zr  Zr11  1  0.945  0.187  0.957  1.0
  Nb  Nb12  1  0.313  0.554  0.583  1.0
  Nb  Nb13  1  0.701  0.921  0.163  1.0
  Nb  Nb14  1  0.079  0.299  0.837  1.0
  Nb  Nb15  1  0.446  0.687  0.417  1.0
  O  O16  1  0.381  0.565  0.332  1.0
  O  O17  1  0.888  0.063  0.215  1.0
  O  O18  1  0.057  0.869  0.760  1.0
  O  O19  1  0.546  0.380  0.801  1.0
  O  O20  1  0.984  0.848  0.405  1.0
  O  O21  1  0.471  0.358  0.287  1.0
  O  O22  1  0.089  0.717  0.891  1.0
  O  O23  1  0.574  0.232  0.795  1.0
  O  O24  1  0.668  0.046  0.291  1.0
  O  O25  1  0.160  0.552  0.476  1.0
  O  O26  1  0.998  0.683  0.952  1.0
  O  O27  1  0.507  0.174  0.855  1.0
  O  O28  1  0.826  0.778  0.516  1.0
  O  O29  1  0.356  0.247  0.335  1.0
  O  O30  1  0.472  0.088  0.922  1.0
  O  O31  1  0.949  0.613  0.027  1.0
  O  O32  1  0.574  0.913  0.391  1.0
  O  O33  1  0.087  0.426  0.609  1.0
  O  O34  1  0.912  0.528  0.078  1.0
  O  O35  1  0.387  0.051  0.973  1.0
  O  O36  1  0.222  0.174  0.484  1.0
  O  O37  1  0.753  0.644  0.665  1.0
  O  O38  1  0.317  0.002  0.048  1.0
  O  O39  1  0.826  0.493  0.145  1.0
  O  O40  1  0.954  0.332  0.709  1.0
  O  O41  1  0.448  0.840  0.524  1.0
  O  O42  1  0.283  0.911  0.109  1.0
  O  O43  1  0.768  0.426  0.205  1.0
  O  O44  1  0.642  0.529  0.713  1.0
  O  O45  1  0.152  0.016  0.595  1.0
  O  O46  1  0.131  0.943  0.240  1.0
  O  O47  1  0.620  0.454  0.199  1.0
  O  O48  1  0.435  0.619  0.668  1.0
  O  O49  1  0.937  0.112  0.785  1.0
[/CIF]
.
The material structure described by Zr6Nb2O17 is Baddeleyite-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Zr site, Zr(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O7 pentagonal bipyramids and edges with two equivalent Nb(1)O7 pentagonal bipyramids. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(6), one O(7), one O(8), and one O(9) atom. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(15), two equivalent O(16), and two equivalent O(17) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent Zr(3)O7 pentagonal bipyramids and edges with two equivalent Zr(3)O7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(9) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fourth O site, O(4) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Zr(3), one Zr(5), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Zr(3), one Zr(4), and one Nb(1) atom. In the seventh O site, O(7) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the eighth O site, O(8) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Zr(6) atom. In the eleventh O site, O(11) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the twelfth O site, O(12) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fifteenth O site, O(15) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the sixteenth O site, O(16) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6) and two equivalent Zr(7) atoms. is represented by the CIF card [CIF]
data_Zr6Nb2O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.182
_cell_length_b   21.182
_cell_length_c   5.032
_cell_angle_alpha   83.937
_cell_angle_beta   83.937
_cell_angle_gamma   14.461
_symmetry_Int_Tables_number   1
_cell_volume   560.591
_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  0.738  0.262  0.500  1.0
  Zr  Zr1  1  0.235  0.765  0.000  1.0
  Zr  Zr2  1  0.813  0.055  0.043  1.0
  Zr  Zr3  1  0.327  0.415  0.110  1.0
  Zr  Zr4  1  0.831  0.912  0.638  1.0
  Zr  Zr5  1  0.195  0.422  0.698  1.0
  Zr  Zr6  1  0.219  0.282  0.239  1.0
  Zr  Zr7  1  0.718  0.781  0.761  1.0
  Zr  Zr8  1  0.578  0.805  0.302  1.0
  Zr  Zr9  1  0.088  0.169  0.362  1.0
  Zr  Zr10  1  0.585  0.673  0.890  1.0
  Zr  Zr11  1  0.945  0.187  0.957  1.0
  Nb  Nb12  1  0.313  0.554  0.583  1.0
  Nb  Nb13  1  0.701  0.921  0.163  1.0
  Nb  Nb14  1  0.079  0.299  0.837  1.0
  Nb  Nb15  1  0.446  0.687  0.417  1.0
  O  O16  1  0.381  0.565  0.332  1.0
  O  O17  1  0.888  0.063  0.215  1.0
  O  O18  1  0.057  0.869  0.760  1.0
  O  O19  1  0.546  0.380  0.801  1.0
  O  O20  1  0.984  0.848  0.405  1.0
  O  O21  1  0.471  0.358  0.287  1.0
  O  O22  1  0.089  0.717  0.891  1.0
  O  O23  1  0.574  0.232  0.795  1.0
  O  O24  1  0.668  0.046  0.291  1.0
  O  O25  1  0.160  0.552  0.476  1.0
  O  O26  1  0.998  0.683  0.952  1.0
  O  O27  1  0.507  0.174  0.855  1.0
  O  O28  1  0.826  0.778  0.516  1.0
  O  O29  1  0.356  0.247  0.335  1.0
  O  O30  1  0.472  0.088  0.922  1.0
  O  O31  1  0.949  0.613  0.027  1.0
  O  O32  1  0.574  0.913  0.391  1.0
  O  O33  1  0.087  0.426  0.609  1.0
  O  O34  1  0.912  0.528  0.078  1.0
  O  O35  1  0.387  0.051  0.973  1.0
  O  O36  1  0.222  0.174  0.484  1.0
  O  O37  1  0.753  0.644  0.665  1.0
  O  O38  1  0.317  0.002  0.048  1.0
  O  O39  1  0.826  0.493  0.145  1.0
  O  O40  1  0.954  0.332  0.709  1.0
  O  O41  1  0.448  0.840  0.524  1.0
  O  O42  1  0.283  0.911  0.109  1.0
  O  O43  1  0.768  0.426  0.205  1.0
  O  O44  1  0.642  0.529  0.713  1.0
  O  O45  1  0.152  0.016  0.595  1.0
  O  O46  1  0.131  0.943  0.240  1.0
  O  O47  1  0.620  0.454  0.199  1.0
  O  O48  1  0.435  0.619  0.668  1.0
  O  O49  1  0.937  0.112  0.785  1.0
[/CIF]
.