The crystal structure described by Ca3Y2N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 tetrahedra. In the second Y site, Y(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Y(1), and one Y(2) atom to form distorted NCa4Y2 octahedra that share corners with three equivalent N(1)Ca4Y2 octahedra, corners with six equivalent N(2)Ca2Y2 tetrahedra, edges with two equivalent N(1)Ca4Y2 octahedra,  an edgeedge with one N(2)Ca2Y2 tetrahedra, and  a faceface with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the second N site, N(2) is bonded to two equivalent Ca(1), one Y(1), and one Y(2) atom to form NCa2Y2 tetrahedra that share corners with six equivalent N(1)Ca4Y2 octahedra, corners with four equivalent N(2)Ca2Y2 tetrahedra, and  an edgeedge with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 50-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Y2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   12.336
_cell_length_c   9.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   704.691
_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
  Ca  Ca0  1  0.668  0.181  0.391  1.0
  Ca  Ca1  1  0.832  0.819  0.391  1.0
  Ca  Ca2  1  0.668  0.319  0.109  1.0
  Ca  Ca3  1  0.832  0.681  0.109  1.0
  Ca  Ca4  1  0.332  0.819  0.609  1.0
  Ca  Ca5  1  0.168  0.181  0.609  1.0
  Ca  Ca6  1  0.332  0.681  0.891  1.0
  Ca  Ca7  1  0.168  0.319  0.891  1.0
  Ca  Ca8  1  0.750  0.500  0.432  1.0
  Ca  Ca9  1  0.750  0.000  0.068  1.0
  Ca  Ca10  1  0.250  0.500  0.568  1.0
  Ca  Ca11  1  0.250  0.000  0.932  1.0
  Y  Y12  1  0.750  0.500  0.814  1.0
  Y  Y13  1  0.750  0.000  0.686  1.0
  Y  Y14  1  0.250  0.500  0.186  1.0
  Y  Y15  1  0.250  0.000  0.314  1.0
  Y  Y16  1  0.710  0.250  0.750  1.0
  Y  Y17  1  0.790  0.750  0.750  1.0
  Y  Y18  1  0.290  0.750  0.250  1.0
  Y  Y19  1  0.210  0.250  0.250  1.0
  N  N20  1  0.957  0.385  0.668  1.0
  N  N21  1  0.543  0.615  0.668  1.0
  N  N22  1  0.957  0.115  0.832  1.0
  N  N23  1  0.543  0.885  0.832  1.0
  N  N24  1  0.043  0.615  0.332  1.0
  N  N25  1  0.457  0.385  0.332  1.0
  N  N26  1  0.043  0.885  0.168  1.0
  N  N27  1  0.457  0.115  0.168  1.0
  N  N28  1  0.527  0.363  0.891  1.0
  N  N29  1  0.973  0.637  0.891  1.0
  N  N30  1  0.527  0.137  0.609  1.0
  N  N31  1  0.973  0.863  0.609  1.0
  N  N32  1  0.473  0.637  0.109  1.0
  N  N33  1  0.027  0.363  0.109  1.0
  N  N34  1  0.473  0.863  0.391  1.0
  N  N35  1  0.027  0.137  0.391  1.0
[/CIF]
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The crystal structure described by Ca3Y2N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 tetrahedra. In the second Y site, Y(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Y(1), and one Y(2) atom to form distorted NCa4Y2 octahedra that share corners with three equivalent N(1)Ca4Y2 octahedra, corners with six equivalent N(2)Ca2Y2 tetrahedra, edges with two equivalent N(1)Ca4Y2 octahedra,  an edgeedge with one N(2)Ca2Y2 tetrahedra, and  a faceface with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the second N site, N(2) is bonded to two equivalent Ca(1), one Y(1), and one Y(2) atom to form NCa2Y2 tetrahedra that share corners with six equivalent N(1)Ca4Y2 octahedra, corners with four equivalent N(2)Ca2Y2 tetrahedra, and  an edgeedge with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 50-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Y2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   12.336
_cell_length_c   9.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   704.691
_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
  Ca  Ca0  1  0.668  0.181  0.391  1.0
  Ca  Ca1  1  0.832  0.819  0.391  1.0
  Ca  Ca2  1  0.668  0.319  0.109  1.0
  Ca  Ca3  1  0.832  0.681  0.109  1.0
  Ca  Ca4  1  0.332  0.819  0.609  1.0
  Ca  Ca5  1  0.168  0.181  0.609  1.0
  Ca  Ca6  1  0.332  0.681  0.891  1.0
  Ca  Ca7  1  0.168  0.319  0.891  1.0
  Ca  Ca8  1  0.750  0.500  0.432  1.0
  Ca  Ca9  1  0.750  0.000  0.068  1.0
  Ca  Ca10  1  0.250  0.500  0.568  1.0
  Ca  Ca11  1  0.250  0.000  0.932  1.0
  Y  Y12  1  0.750  0.500  0.814  1.0
  Y  Y13  1  0.750  0.000  0.686  1.0
  Y  Y14  1  0.250  0.500  0.186  1.0
  Y  Y15  1  0.250  0.000  0.314  1.0
  Y  Y16  1  0.710  0.250  0.750  1.0
  Y  Y17  1  0.790  0.750  0.750  1.0
  Y  Y18  1  0.290  0.750  0.250  1.0
  Y  Y19  1  0.210  0.250  0.250  1.0
  N  N20  1  0.957  0.385  0.668  1.0
  N  N21  1  0.543  0.615  0.668  1.0
  N  N22  1  0.957  0.115  0.832  1.0
  N  N23  1  0.543  0.885  0.832  1.0
  N  N24  1  0.043  0.615  0.332  1.0
  N  N25  1  0.457  0.385  0.332  1.0
  N  N26  1  0.043  0.885  0.168  1.0
  N  N27  1  0.457  0.115  0.168  1.0
  N  N28  1  0.527  0.363  0.891  1.0
  N  N29  1  0.973  0.637  0.891  1.0
  N  N30  1  0.527  0.137  0.609  1.0
  N  N31  1  0.973  0.863  0.609  1.0
  N  N32  1  0.473  0.637  0.109  1.0
  N  N33  1  0.027  0.363  0.109  1.0
  N  N34  1  0.473  0.863  0.391  1.0
  N  N35  1  0.027  0.137  0.391  1.0
[/CIF]
.