The structure described by Ca3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(1)N5 trigonal bipyramids, corners with six equivalent Y(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Y(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted YN5 trigonal bipyramids that share corners with two equivalent Y(1)N5 trigonal bipyramids, corners with six equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), three equivalent Ca(1), and two equivalent Y(1) atoms to form a mixture of distorted face, corner, and edge-sharing NCa4Y2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Ca3Y2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.628
_cell_length_b   8.540
_cell_length_c   7.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.011
_cell_angle_gamma   130.104
_symmetry_Int_Tables_number   1
_cell_volume   309.272
_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  0.267  0.030  0.952  1.0
  Ca  Ca1  1  0.733  0.763  0.548  1.0
  Ca  Ca2  1  0.733  0.970  0.048  1.0
  Ca  Ca3  1  0.267  0.237  0.452  1.0
  Ca  Ca4  1  0.000  0.651  0.750  1.0
  Ca  Ca5  1  0.000  0.349  0.250  1.0
  Y  Y6  1  0.715  0.218  0.612  1.0
  Y  Y7  1  0.285  0.503  0.888  1.0
  Y  Y8  1  0.285  0.782  0.388  1.0
  Y  Y9  1  0.715  0.497  0.112  1.0
  N  N10  1  0.257  0.979  0.595  1.0
  N  N11  1  0.743  0.722  0.905  1.0
  N  N12  1  0.743  0.021  0.405  1.0
  N  N13  1  0.257  0.278  0.095  1.0
  N  N14  1  0.764  0.278  0.934  1.0
  N  N15  1  0.236  0.514  0.566  1.0
  N  N16  1  0.236  0.722  0.066  1.0
  N  N17  1  0.764  0.486  0.434  1.0
[/CIF]
.
The structure described by Ca3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(1)N5 trigonal bipyramids, corners with six equivalent Y(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Y(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted YN5 trigonal bipyramids that share corners with two equivalent Y(1)N5 trigonal bipyramids, corners with six equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), three equivalent Ca(1), and two equivalent Y(1) atoms to form a mixture of distorted face, corner, and edge-sharing NCa4Y2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Ca3Y2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.628
_cell_length_b   8.540
_cell_length_c   7.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.011
_cell_angle_gamma   130.104
_symmetry_Int_Tables_number   1
_cell_volume   309.272
_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  0.267  0.030  0.952  1.0
  Ca  Ca1  1  0.733  0.763  0.548  1.0
  Ca  Ca2  1  0.733  0.970  0.048  1.0
  Ca  Ca3  1  0.267  0.237  0.452  1.0
  Ca  Ca4  1  0.000  0.651  0.750  1.0
  Ca  Ca5  1  0.000  0.349  0.250  1.0
  Y  Y6  1  0.715  0.218  0.612  1.0
  Y  Y7  1  0.285  0.503  0.888  1.0
  Y  Y8  1  0.285  0.782  0.388  1.0
  Y  Y9  1  0.715  0.497  0.112  1.0
  N  N10  1  0.257  0.979  0.595  1.0
  N  N11  1  0.743  0.722  0.905  1.0
  N  N12  1  0.743  0.021  0.405  1.0
  N  N13  1  0.257  0.278  0.095  1.0
  N  N14  1  0.764  0.278  0.934  1.0
  N  N15  1  0.236  0.514  0.566  1.0
  N  N16  1  0.236  0.722  0.066  1.0
  N  N17  1  0.764  0.486  0.434  1.0
[/CIF]
.