The material described by YMoN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent N(3) and four equivalent N(1) atoms to form YN6 octahedra that share corners with six equivalent Mo(1)N4 tetrahedra and edges with two equivalent Y(1)N6 octahedra. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Mo(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form MoN4 tetrahedra that share corners with three equivalent Y(1)N6 octahedra and corners with two equivalent Mo(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-67°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NY3Mo tetrahedra. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Y(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Y(1), one Y(2), and one Mo(1) atom. is represented by the CIF file [CIF]
data_YMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.211
_cell_length_b   7.217
_cell_length_c   7.217
_cell_angle_alpha   98.603
_cell_angle_beta   105.717
_cell_angle_gamma   74.283
_symmetry_Int_Tables_number   1
_cell_volume   298.764
_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  0.750  0.913  0.913  1.0
  Y  Y1  1  0.250  0.700  0.700  1.0
  Y  Y2  1  0.250  0.087  0.087  1.0
  Y  Y3  1  0.750  0.300  0.300  1.0
  Mo  Mo4  1  0.766  0.801  0.382  1.0
  Mo  Mo5  1  0.234  0.199  0.618  1.0
  Mo  Mo6  1  0.266  0.618  0.199  1.0
  Mo  Mo7  1  0.734  0.382  0.801  1.0
  N  N8  1  0.847  0.222  0.000  1.0
  N  N9  1  0.449  0.356  0.639  1.0
  N  N10  1  0.551  0.644  0.361  1.0
  N  N11  1  0.653  0.624  0.892  1.0
  N  N12  1  0.653  0.000  0.222  1.0
  N  N13  1  0.153  0.778  1.000  1.0
  N  N14  1  0.153  0.108  0.376  1.0
  N  N15  1  0.847  0.892  0.624  1.0
  N  N16  1  0.347  1.000  0.778  1.0
  N  N17  1  0.949  0.361  0.644  1.0
  N  N18  1  0.051  0.639  0.356  1.0
  N  N19  1  0.347  0.376  0.108  1.0
[/CIF]
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The material described by YMoN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent N(3) and four equivalent N(1) atoms to form YN6 octahedra that share corners with six equivalent Mo(1)N4 tetrahedra and edges with two equivalent Y(1)N6 octahedra. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Mo(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form MoN4 tetrahedra that share corners with three equivalent Y(1)N6 octahedra and corners with two equivalent Mo(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-67°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Y(2), two equivalent Y(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NY3Mo tetrahedra. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Y(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Y(1), one Y(2), and one Mo(1) atom. is represented by the CIF file [CIF]
data_YMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.211
_cell_length_b   7.217
_cell_length_c   7.217
_cell_angle_alpha   98.603
_cell_angle_beta   105.717
_cell_angle_gamma   74.283
_symmetry_Int_Tables_number   1
_cell_volume   298.764
_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  0.750  0.913  0.913  1.0
  Y  Y1  1  0.250  0.700  0.700  1.0
  Y  Y2  1  0.250  0.087  0.087  1.0
  Y  Y3  1  0.750  0.300  0.300  1.0
  Mo  Mo4  1  0.766  0.801  0.382  1.0
  Mo  Mo5  1  0.234  0.199  0.618  1.0
  Mo  Mo6  1  0.266  0.618  0.199  1.0
  Mo  Mo7  1  0.734  0.382  0.801  1.0
  N  N8  1  0.847  0.222  0.000  1.0
  N  N9  1  0.449  0.356  0.639  1.0
  N  N10  1  0.551  0.644  0.361  1.0
  N  N11  1  0.653  0.624  0.892  1.0
  N  N12  1  0.653  0.000  0.222  1.0
  N  N13  1  0.153  0.778  1.000  1.0
  N  N14  1  0.153  0.108  0.376  1.0
  N  N15  1  0.847  0.892  0.624  1.0
  N  N16  1  0.347  1.000  0.778  1.0
  N  N17  1  0.949  0.361  0.644  1.0
  N  N18  1  0.051  0.639  0.356  1.0
  N  N19  1  0.347  0.376  0.108  1.0
[/CIF]
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