The crystal structure described by YNb2NO5 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one N(4), one O(1), one O(18), one O(19), one O(2), one O(20), one O(3), and one O(4) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one N(4), one O(1), one O(18), one O(19), one O(2), one O(20), one O(3), and one O(4) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one N(2), one O(10), one O(11), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one N(2), one O(10), one O(11), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted NbNO5 octahedra that share corners with two equivalent Nb(3)N2O4 octahedra and edges with two equivalent Nb(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the second Nb site, Nb(2) is bonded to one N(1), one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NbNO5 octahedra that share corners with two equivalent Nb(3)N2O4 octahedra and edges with two equivalent Nb(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one O(6), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to one N(2), one O(10), one O(5), one O(6), one O(7), and one O(8) atom. In the fifth Nb site, Nb(5) is bonded to one N(3), one O(11), one O(13), one O(14), one O(15), and one O(16) atom to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. In the seventh Nb site, Nb(7) is bonded to one N(3), one O(15), one O(17), one O(18), one O(19), and one O(20) atom to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the eighth Nb site, Nb(8) is bonded in a 6-coordinate geometry to one N(3), one N(4), one O(16), one O(17), one O(18), and one O(19) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Nb(3) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(3), and one Nb(4) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Nb(5), one Nb(7), and one Nb(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(1) atom. In the third O site, O(3) is bonded to one Y(1), one Y(2), one Nb(1), and one Nb(2) atom to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(3), and one Nb(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(3), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(6) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(5), and one Nb(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(5), and one Nb(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Nb(5), one Nb(6), and one Nb(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Nb(5), one Nb(6), and one Nb(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Nb(6), one Nb(7), and one Nb(8) atom. In the eighteenth O site, O(18) is bonded to one Y(1), one Y(2), one Nb(7), and one Nb(8) atom to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the nineteenth O site, O(19) is bonded to one Y(1), one Y(2), one Nb(7), and one Nb(8) atom to form distorted edge-sharing OY2Nb2 tetrahedra. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(7) atom. is represented by the CIF card [CIF]
data_YNb2NO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.666
_cell_length_c   14.975
_cell_angle_alpha   89.745
_cell_angle_beta   89.943
_cell_angle_gamma   89.932
_symmetry_Int_Tables_number   1
_cell_volume   447.925
_cell_formula_units_Z   4
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  0.250  0.739  0.001  1.0
  Y  Y1  1  0.750  0.271  0.000  1.0
  Y  Y2  1  0.750  0.755  0.500  1.0
  Y  Y3  1  0.256  0.226  0.500  1.0
  Nb  Nb4  1  0.673  0.816  0.169  1.0
  Nb  Nb5  1  0.189  0.189  0.168  1.0
  Nb  Nb6  1  0.188  0.689  0.332  1.0
  Nb  Nb7  1  0.705  0.311  0.341  1.0
  Nb  Nb8  1  0.304  0.690  0.672  1.0
  Nb  Nb9  1  0.817  0.302  0.664  1.0
  Nb  Nb10  1  0.818  0.810  0.832  1.0
  Nb  Nb11  1  0.318  0.197  0.840  1.0
  N  N12  1  0.357  0.874  0.239  1.0
  N  N13  1  0.974  0.428  0.408  1.0
  N  N14  1  0.122  0.866  0.756  1.0
  N  N15  1  0.418  0.428  0.913  1.0
  O  O16  1  0.080  0.419  0.085  1.0
  O  O17  1  0.579  0.591  0.086  1.0
  O  O18  1  0.960  0.948  0.091  1.0
  O  O19  1  0.465  0.071  0.088  1.0
  O  O20  1  0.859  0.135  0.240  1.0
  O  O21  1  0.355  0.374  0.257  1.0
  O  O22  1  0.862  0.635  0.258  1.0
  O  O23  1  0.474  0.559  0.407  1.0
  O  O24  1  0.079  0.910  0.416  1.0
  O  O25  1  0.578  0.076  0.418  1.0
  O  O26  1  0.421  0.905  0.584  1.0
  O  O27  1  0.922  0.077  0.584  1.0
  O  O28  1  0.031  0.557  0.592  1.0
  O  O29  1  0.541  0.426  0.590  1.0
  O  O30  1  0.636  0.627  0.740  1.0
  O  O31  1  0.140  0.366  0.737  1.0
  O  O32  1  0.644  0.133  0.758  1.0
  O  O33  1  0.535  0.946  0.909  1.0
  O  O34  1  0.027  0.064  0.911  1.0
  O  O35  1  0.922  0.590  0.916  1.0
[/CIF]
.
The crystal structure described by YNb2NO5 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one N(4), one O(1), one O(18), one O(19), one O(2), one O(20), one O(3), and one O(4) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one N(4), one O(1), one O(18), one O(19), one O(2), one O(20), one O(3), and one O(4) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one N(2), one O(10), one O(11), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 8-coordinate geometry to one N(2), one O(10), one O(11), one O(12), one O(13), one O(14), one O(8), and one O(9) atom. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted NbNO5 octahedra that share corners with two equivalent Nb(3)N2O4 octahedra and edges with two equivalent Nb(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the second Nb site, Nb(2) is bonded to one N(1), one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NbNO5 octahedra that share corners with two equivalent Nb(3)N2O4 octahedra and edges with two equivalent Nb(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one O(6), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to one N(2), one O(10), one O(5), one O(6), one O(7), and one O(8) atom. In the fifth Nb site, Nb(5) is bonded to one N(3), one O(11), one O(13), one O(14), one O(15), and one O(16) atom to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. In the seventh Nb site, Nb(7) is bonded to one N(3), one O(15), one O(17), one O(18), one O(19), and one O(20) atom to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the eighth Nb site, Nb(8) is bonded in a 6-coordinate geometry to one N(3), one N(4), one O(16), one O(17), one O(18), and one O(19) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Nb(3) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(3), and one Nb(4) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Nb(5), one Nb(7), and one Nb(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(1) atom. In the third O site, O(3) is bonded to one Y(1), one Y(2), one Nb(1), and one Nb(2) atom to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(3), and one Nb(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(3), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Y(3), one Y(4), and one Nb(6) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(5), and one Nb(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Y(3), one Y(4), one Nb(5), and one Nb(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Nb(5), one Nb(6), and one Nb(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Nb(5), one Nb(6), and one Nb(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Nb(6), one Nb(7), and one Nb(8) atom. In the eighteenth O site, O(18) is bonded to one Y(1), one Y(2), one Nb(7), and one Nb(8) atom to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the nineteenth O site, O(19) is bonded to one Y(1), one Y(2), one Nb(7), and one Nb(8) atom to form distorted edge-sharing OY2Nb2 tetrahedra. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Y(1), one Y(2), and one Nb(7) atom. is represented by the CIF card [CIF]
data_YNb2NO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.666
_cell_length_c   14.975
_cell_angle_alpha   89.745
_cell_angle_beta   89.943
_cell_angle_gamma   89.932
_symmetry_Int_Tables_number   1
_cell_volume   447.925
_cell_formula_units_Z   4
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  0.250  0.739  0.001  1.0
  Y  Y1  1  0.750  0.271  0.000  1.0
  Y  Y2  1  0.750  0.755  0.500  1.0
  Y  Y3  1  0.256  0.226  0.500  1.0
  Nb  Nb4  1  0.673  0.816  0.169  1.0
  Nb  Nb5  1  0.189  0.189  0.168  1.0
  Nb  Nb6  1  0.188  0.689  0.332  1.0
  Nb  Nb7  1  0.705  0.311  0.341  1.0
  Nb  Nb8  1  0.304  0.690  0.672  1.0
  Nb  Nb9  1  0.817  0.302  0.664  1.0
  Nb  Nb10  1  0.818  0.810  0.832  1.0
  Nb  Nb11  1  0.318  0.197  0.840  1.0
  N  N12  1  0.357  0.874  0.239  1.0
  N  N13  1  0.974  0.428  0.408  1.0
  N  N14  1  0.122  0.866  0.756  1.0
  N  N15  1  0.418  0.428  0.913  1.0
  O  O16  1  0.080  0.419  0.085  1.0
  O  O17  1  0.579  0.591  0.086  1.0
  O  O18  1  0.960  0.948  0.091  1.0
  O  O19  1  0.465  0.071  0.088  1.0
  O  O20  1  0.859  0.135  0.240  1.0
  O  O21  1  0.355  0.374  0.257  1.0
  O  O22  1  0.862  0.635  0.258  1.0
  O  O23  1  0.474  0.559  0.407  1.0
  O  O24  1  0.079  0.910  0.416  1.0
  O  O25  1  0.578  0.076  0.418  1.0
  O  O26  1  0.421  0.905  0.584  1.0
  O  O27  1  0.922  0.077  0.584  1.0
  O  O28  1  0.031  0.557  0.592  1.0
  O  O29  1  0.541  0.426  0.590  1.0
  O  O30  1  0.636  0.627  0.740  1.0
  O  O31  1  0.140  0.366  0.737  1.0
  O  O32  1  0.644  0.133  0.758  1.0
  O  O33  1  0.535  0.946  0.909  1.0
  O  O34  1  0.027  0.064  0.911  1.0
  O  O35  1  0.922  0.590  0.916  1.0
[/CIF]
.