The material structure described by Ca3Y3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with three equivalent Y(1)N5 trigonal bipyramids, corners with four equivalent Y(2)N5 trigonal bipyramids,  an edgeedge with one Y(2)N5 trigonal bipyramid, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to one N(3), one N(4), one N(5), and two equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Y(1)N5 trigonal bipyramids, corners with two equivalent Y(2)N5 trigonal bipyramids, corners with two equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(2)N5 trigonal bipyramid,  an edgeedge with one Y(2)N5 trigonal bipyramid, and edges with two equivalent Y(1)N5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one N(1), one N(4), one N(5), and two equivalent N(3) atoms to form distorted YN5 trigonal bipyramids that share  a cornercorner with one Y(2)N5 trigonal bipyramid, corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with three equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Y(1)N5 trigonal bipyramid,  an edgeedge with one Y(2)N5 trigonal bipyramid, and edges with two equivalent Ca(2)N5 trigonal bipyramids. In the second Y site, Y(2) is bonded to one N(1), two equivalent N(2), and two equivalent N(4) atoms to form distorted YN5 trigonal bipyramids that share  a cornercorner with one Y(1)N5 trigonal bipyramid, corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(2)N5 trigonal bipyramid,  an edgeedge with one Y(1)N5 trigonal bipyramid, edges with two equivalent Y(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Y(1), one Y(2), and one Y(3) atom to form NCa3Y3 octahedra that share corners with three equivalent N(4)Ca2Y4 octahedra, corners with four equivalent N(5)Ca3Y3 octahedra,  an edgeedge with one N(1)Ca3Y3 octahedra, edges with two equivalent N(2)Ca3Y3 octahedra,  a faceface with one N(4)Ca2Y4 octahedra, and  a faceface with one N(5)Ca3Y3 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Y(3), and two equivalent Y(2) atoms to form distorted NCa3Y3 octahedra that share corners with four equivalent N(4)Ca2Y4 octahedra, corners with four equivalent N(5)Ca3Y3 octahedra, edges with two equivalent N(1)Ca3Y3 octahedra, edges with two equivalent N(2)Ca3Y3 octahedra, and  a faceface with one N(4)Ca2Y4 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Y(3), and two equivalent Y(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Y(1), one Y(3), and two equivalent Y(2) atoms to form NCa2Y4 octahedra that share corners with three equivalent N(1)Ca3Y3 octahedra, corners with four equivalent N(2)Ca3Y3 octahedra,  an edgeedge with one N(4)Ca2Y4 octahedra, edges with two equivalent N(5)Ca3Y3 octahedra,  a faceface with one N(1)Ca3Y3 octahedra, and  a faceface with one N(2)Ca3Y3 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the fifth N site, N(5) is bonded to one Ca(2), two equivalent Ca(3), one Y(1), and two equivalent Y(3) atoms to form NCa3Y3 octahedra that share corners with four equivalent N(1)Ca3Y3 octahedra, corners with four equivalent N(2)Ca3Y3 octahedra, edges with two equivalent N(4)Ca2Y4 octahedra, edges with two equivalent N(5)Ca3Y3 octahedra, and  a faceface with one N(1)Ca3Y3 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Y3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.776
_cell_length_b   7.050
_cell_length_c   9.272
_cell_angle_alpha   102.433
_cell_angle_beta   112.514
_cell_angle_gamma   103.182
_symmetry_Int_Tables_number   1
_cell_volume   375.149
_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  0.791  0.438  0.539  1.0
  Ca  Ca1  1  0.209  0.562  0.461  1.0
  Ca  Ca2  1  0.749  0.795  0.864  1.0
  Ca  Ca3  1  0.251  0.205  0.136  1.0
  Ca  Ca4  1  0.753  0.611  0.174  1.0
  Ca  Ca5  1  0.247  0.389  0.826  1.0
  Y  Y6  1  0.790  0.268  0.890  1.0
  Y  Y7  1  0.210  0.732  0.110  1.0
  Y  Y8  1  0.772  0.970  0.550  1.0
  Y  Y9  1  0.228  0.030  0.450  1.0
  Y  Y10  1  0.270  0.910  0.806  1.0
  Y  Y11  1  0.730  0.090  0.194  1.0
  N  N12  1  0.006  0.078  0.832  1.0
  N  N13  1  0.994  0.922  0.168  1.0
  N  N14  1  0.933  0.738  0.475  1.0
  N  N15  1  0.067  0.262  0.525  1.0
  N  N16  1  0.921  0.545  0.828  1.0
  N  N17  1  0.079  0.455  0.172  1.0
  N  N18  1  0.479  0.911  0.650  1.0
  N  N19  1  0.521  0.089  0.350  1.0
  N  N20  1  0.468  0.764  0.995  1.0
  N  N21  1  0.532  0.236  0.005  1.0
[/CIF]
.
The material structure described by Ca3Y3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with three equivalent Y(1)N5 trigonal bipyramids, corners with four equivalent Y(2)N5 trigonal bipyramids,  an edgeedge with one Y(2)N5 trigonal bipyramid, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to one N(3), one N(4), one N(5), and two equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Y(1)N5 trigonal bipyramids, corners with two equivalent Y(2)N5 trigonal bipyramids, corners with two equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(2)N5 trigonal bipyramid,  an edgeedge with one Y(2)N5 trigonal bipyramid, and edges with two equivalent Y(1)N5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one N(1), one N(4), one N(5), and two equivalent N(3) atoms to form distorted YN5 trigonal bipyramids that share  a cornercorner with one Y(2)N5 trigonal bipyramid, corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with three equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Y(1)N5 trigonal bipyramid,  an edgeedge with one Y(2)N5 trigonal bipyramid, and edges with two equivalent Ca(2)N5 trigonal bipyramids. In the second Y site, Y(2) is bonded to one N(1), two equivalent N(2), and two equivalent N(4) atoms to form distorted YN5 trigonal bipyramids that share  a cornercorner with one Y(1)N5 trigonal bipyramid, corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(2)N5 trigonal bipyramid,  an edgeedge with one Y(1)N5 trigonal bipyramid, edges with two equivalent Y(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Y(1), one Y(2), and one Y(3) atom to form NCa3Y3 octahedra that share corners with three equivalent N(4)Ca2Y4 octahedra, corners with four equivalent N(5)Ca3Y3 octahedra,  an edgeedge with one N(1)Ca3Y3 octahedra, edges with two equivalent N(2)Ca3Y3 octahedra,  a faceface with one N(4)Ca2Y4 octahedra, and  a faceface with one N(5)Ca3Y3 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Y(3), and two equivalent Y(2) atoms to form distorted NCa3Y3 octahedra that share corners with four equivalent N(4)Ca2Y4 octahedra, corners with four equivalent N(5)Ca3Y3 octahedra, edges with two equivalent N(1)Ca3Y3 octahedra, edges with two equivalent N(2)Ca3Y3 octahedra, and  a faceface with one N(4)Ca2Y4 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Y(3), and two equivalent Y(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Y(1), one Y(3), and two equivalent Y(2) atoms to form NCa2Y4 octahedra that share corners with three equivalent N(1)Ca3Y3 octahedra, corners with four equivalent N(2)Ca3Y3 octahedra,  an edgeedge with one N(4)Ca2Y4 octahedra, edges with two equivalent N(5)Ca3Y3 octahedra,  a faceface with one N(1)Ca3Y3 octahedra, and  a faceface with one N(2)Ca3Y3 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the fifth N site, N(5) is bonded to one Ca(2), two equivalent Ca(3), one Y(1), and two equivalent Y(3) atoms to form NCa3Y3 octahedra that share corners with four equivalent N(1)Ca3Y3 octahedra, corners with four equivalent N(2)Ca3Y3 octahedra, edges with two equivalent N(4)Ca2Y4 octahedra, edges with two equivalent N(5)Ca3Y3 octahedra, and  a faceface with one N(1)Ca3Y3 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Y3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.776
_cell_length_b   7.050
_cell_length_c   9.272
_cell_angle_alpha   102.433
_cell_angle_beta   112.514
_cell_angle_gamma   103.182
_symmetry_Int_Tables_number   1
_cell_volume   375.149
_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  0.791  0.438  0.539  1.0
  Ca  Ca1  1  0.209  0.562  0.461  1.0
  Ca  Ca2  1  0.749  0.795  0.864  1.0
  Ca  Ca3  1  0.251  0.205  0.136  1.0
  Ca  Ca4  1  0.753  0.611  0.174  1.0
  Ca  Ca5  1  0.247  0.389  0.826  1.0
  Y  Y6  1  0.790  0.268  0.890  1.0
  Y  Y7  1  0.210  0.732  0.110  1.0
  Y  Y8  1  0.772  0.970  0.550  1.0
  Y  Y9  1  0.228  0.030  0.450  1.0
  Y  Y10  1  0.270  0.910  0.806  1.0
  Y  Y11  1  0.730  0.090  0.194  1.0
  N  N12  1  0.006  0.078  0.832  1.0
  N  N13  1  0.994  0.922  0.168  1.0
  N  N14  1  0.933  0.738  0.475  1.0
  N  N15  1  0.067  0.262  0.525  1.0
  N  N16  1  0.921  0.545  0.828  1.0
  N  N17  1  0.079  0.455  0.172  1.0
  N  N18  1  0.479  0.911  0.650  1.0
  N  N19  1  0.521  0.089  0.350  1.0
  N  N20  1  0.468  0.764  0.995  1.0
  N  N21  1  0.532  0.236  0.005  1.0
[/CIF]
.