The material structure described by Y2FeN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one N(1), one N(4), two equivalent N(3), and three equivalent N(2) atoms. In the second Y site, Y(2) is bonded to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms to form distorted YN7 pentagonal bipyramids that share corners with four equivalent Y(2)N7 pentagonal bipyramids,  a cornercorner with one Fe(1)N4 tetrahedra, edges with three equivalent Y(2)N7 pentagonal bipyramids, and edges with four equivalent Fe(1)N4 tetrahedra. Fe(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted FeN4 tetrahedra that share  a cornercorner with one Y(2)N7 pentagonal bipyramid, corners with two equivalent Fe(1)N4 tetrahedra, and edges with four equivalent Y(2)N7 pentagonal bipyramids. There are four inequivalent N sites. In the first N site, N(4) is bonded in a distorted linear geometry to two equivalent Y(1), two equivalent Y(2), and two equivalent Fe(1) atoms. In the second N site, N(1) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing NY4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 40-65°. In the third N site, N(2) is bonded to two equivalent Y(2), three equivalent Y(1), and one Fe(1) atom to form distorted NY5Fe octahedra that share corners with two equivalent N(2)Y5Fe octahedra, corners with three equivalent N(1)Y4Fe2 octahedra, corners with three equivalent N(3)Y5Fe octahedra, edges with three equivalent N(2)Y5Fe octahedra, edges with five equivalent N(3)Y5Fe octahedra, and  a faceface with one N(1)Y4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the fourth N site, N(3) is bonded to two equivalent Y(1), three equivalent Y(2), and one Fe(1) atom to form distorted NY5Fe octahedra that share corners with two equivalent N(3)Y5Fe octahedra, corners with three equivalent N(1)Y4Fe2 octahedra, corners with three equivalent N(2)Y5Fe octahedra, edges with three equivalent N(3)Y5Fe octahedra, edges with five equivalent N(2)Y5Fe octahedra, and  a faceface with one N(1)Y4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   10.588
_cell_length_c   11.356
_cell_angle_alpha   90.000
_cell_angle_beta   91.550
_cell_angle_gamma   154.397
_symmetry_Int_Tables_number   1
_cell_volume   304.451
_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  0.467  0.026  0.852  1.0
  Y  Y1  1  0.533  0.559  0.648  1.0
  Y  Y2  1  0.533  0.974  0.148  1.0
  Y  Y3  1  0.467  0.441  0.352  1.0
  Y  Y4  1  0.518  0.864  0.564  1.0
  Y  Y5  1  0.482  0.346  0.936  1.0
  Y  Y6  1  0.482  0.136  0.436  1.0
  Y  Y7  1  0.518  0.654  0.064  1.0
  Fe  Fe8  1  0.571  0.282  0.676  1.0
  Fe  Fe9  1  0.429  0.711  0.824  1.0
  Fe  Fe10  1  0.429  0.718  0.324  1.0
  Fe  Fe11  1  0.571  0.289  0.176  1.0
  N  N12  1  0.000  0.615  0.750  1.0
  N  N13  1  0.000  0.385  0.250  1.0
  N  N14  1  0.584  0.108  0.632  1.0
  N  N15  1  0.416  0.524  0.868  1.0
  N  N16  1  0.416  0.892  0.368  1.0
  N  N17  1  0.584  0.476  0.132  1.0
  N  N18  1  0.487  0.145  0.033  1.0
  N  N19  1  0.513  0.658  0.467  1.0
  N  N20  1  0.513  0.855  0.967  1.0
  N  N21  1  0.487  0.342  0.533  1.0
  N  N22  1  0.000  0.997  0.750  1.0
  N  N23  1  0.000  0.003  0.250  1.0
[/CIF]
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The material structure described by Y2FeN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one N(1), one N(4), two equivalent N(3), and three equivalent N(2) atoms. In the second Y site, Y(2) is bonded to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms to form distorted YN7 pentagonal bipyramids that share corners with four equivalent Y(2)N7 pentagonal bipyramids,  a cornercorner with one Fe(1)N4 tetrahedra, edges with three equivalent Y(2)N7 pentagonal bipyramids, and edges with four equivalent Fe(1)N4 tetrahedra. Fe(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted FeN4 tetrahedra that share  a cornercorner with one Y(2)N7 pentagonal bipyramid, corners with two equivalent Fe(1)N4 tetrahedra, and edges with four equivalent Y(2)N7 pentagonal bipyramids. There are four inequivalent N sites. In the first N site, N(4) is bonded in a distorted linear geometry to two equivalent Y(1), two equivalent Y(2), and two equivalent Fe(1) atoms. In the second N site, N(1) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing NY4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 40-65°. In the third N site, N(2) is bonded to two equivalent Y(2), three equivalent Y(1), and one Fe(1) atom to form distorted NY5Fe octahedra that share corners with two equivalent N(2)Y5Fe octahedra, corners with three equivalent N(1)Y4Fe2 octahedra, corners with three equivalent N(3)Y5Fe octahedra, edges with three equivalent N(2)Y5Fe octahedra, edges with five equivalent N(3)Y5Fe octahedra, and  a faceface with one N(1)Y4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the fourth N site, N(3) is bonded to two equivalent Y(1), three equivalent Y(2), and one Fe(1) atom to form distorted NY5Fe octahedra that share corners with two equivalent N(3)Y5Fe octahedra, corners with three equivalent N(1)Y4Fe2 octahedra, corners with three equivalent N(2)Y5Fe octahedra, edges with three equivalent N(3)Y5Fe octahedra, edges with five equivalent N(2)Y5Fe octahedra, and  a faceface with one N(1)Y4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   10.588
_cell_length_c   11.356
_cell_angle_alpha   90.000
_cell_angle_beta   91.550
_cell_angle_gamma   154.397
_symmetry_Int_Tables_number   1
_cell_volume   304.451
_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  0.467  0.026  0.852  1.0
  Y  Y1  1  0.533  0.559  0.648  1.0
  Y  Y2  1  0.533  0.974  0.148  1.0
  Y  Y3  1  0.467  0.441  0.352  1.0
  Y  Y4  1  0.518  0.864  0.564  1.0
  Y  Y5  1  0.482  0.346  0.936  1.0
  Y  Y6  1  0.482  0.136  0.436  1.0
  Y  Y7  1  0.518  0.654  0.064  1.0
  Fe  Fe8  1  0.571  0.282  0.676  1.0
  Fe  Fe9  1  0.429  0.711  0.824  1.0
  Fe  Fe10  1  0.429  0.718  0.324  1.0
  Fe  Fe11  1  0.571  0.289  0.176  1.0
  N  N12  1  0.000  0.615  0.750  1.0
  N  N13  1  0.000  0.385  0.250  1.0
  N  N14  1  0.584  0.108  0.632  1.0
  N  N15  1  0.416  0.524  0.868  1.0
  N  N16  1  0.416  0.892  0.368  1.0
  N  N17  1  0.584  0.476  0.132  1.0
  N  N18  1  0.487  0.145  0.033  1.0
  N  N19  1  0.513  0.658  0.467  1.0
  N  N20  1  0.513  0.855  0.967  1.0
  N  N21  1  0.487  0.342  0.533  1.0
  N  N22  1  0.000  0.997  0.750  1.0
  N  N23  1  0.000  0.003  0.250  1.0
[/CIF]
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