The structure described by Ca3YN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of edge and corner-sharing CaN5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Y(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and three equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), one Ca(3), three equivalent Ca(1), and one Y(1) atom to form a mixture of edge and corner-sharing NCa5Y octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Y(1) atom to form a mixture of edge and corner-sharing NCa5Y octahedra. The corner-sharing octahedral tilt angles range from 8-24°. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Ca3YN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.849
_cell_length_b   7.361
_cell_length_c   4.762
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.338
_symmetry_Int_Tables_number   1
_cell_volume   248.642
_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
  Ca  Ca0  1  0.977  0.643  0.250  1.0
  Ca  Ca1  1  0.683  0.073  0.250  1.0
  Ca  Ca2  1  0.205  0.139  0.250  1.0
  Ca  Ca3  1  0.023  0.357  0.750  1.0
  Ca  Ca4  1  0.317  0.927  0.750  1.0
  Ca  Ca5  1  0.795  0.861  0.750  1.0
  Y  Y6  1  0.636  0.416  0.750  1.0
  Y  Y7  1  0.364  0.584  0.250  1.0
  N  N8  1  0.963  0.669  0.750  1.0
  N  N9  1  0.675  0.139  0.750  1.0
  N  N10  1  0.317  0.295  0.750  1.0
  N  N11  1  0.037  0.331  0.250  1.0
  N  N12  1  0.325  0.861  0.250  1.0
  N  N13  1  0.683  0.705  0.250  1.0
[/CIF]
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The structure described by Ca3YN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of edge and corner-sharing CaN5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Y(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and three equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), one Ca(3), three equivalent Ca(1), and one Y(1) atom to form a mixture of edge and corner-sharing NCa5Y octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Y(1) atom to form a mixture of edge and corner-sharing NCa5Y octahedra. The corner-sharing octahedral tilt angles range from 8-24°. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Ca3YN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.849
_cell_length_b   7.361
_cell_length_c   4.762
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.338
_symmetry_Int_Tables_number   1
_cell_volume   248.642
_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
  Ca  Ca0  1  0.977  0.643  0.250  1.0
  Ca  Ca1  1  0.683  0.073  0.250  1.0
  Ca  Ca2  1  0.205  0.139  0.250  1.0
  Ca  Ca3  1  0.023  0.357  0.750  1.0
  Ca  Ca4  1  0.317  0.927  0.750  1.0
  Ca  Ca5  1  0.795  0.861  0.750  1.0
  Y  Y6  1  0.636  0.416  0.750  1.0
  Y  Y7  1  0.364  0.584  0.250  1.0
  N  N8  1  0.963  0.669  0.750  1.0
  N  N9  1  0.675  0.139  0.750  1.0
  N  N10  1  0.317  0.295  0.750  1.0
  N  N11  1  0.037  0.331  0.250  1.0
  N  N12  1  0.325  0.861  0.250  1.0
  N  N13  1  0.683  0.705  0.250  1.0
[/CIF]
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