The crystal structure described by Ca3Os3N5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Os sites. In the first Os site, Os(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Os site, Os(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(4) atoms. In the third Os site, Os(3) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Os(1), and one Os(3) atom to form distorted NCa3Os2 trigonal bipyramids that share corners with three equivalent N(3)Ca4Os2 octahedra, corners with two equivalent N(2)Ca3Os3 pentagonal pyramids,  an edgeedge with one N(1)Ca3Os2 trigonal bipyramid, and  a faceface with one N(3)Ca4Os2 octahedra. The corner-sharing octahedral tilt angles range from 24-71°. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Os(3), and two equivalent Os(2) atoms to form distorted NCa3Os3 pentagonal pyramids that share corners with four equivalent N(3)Ca4Os2 octahedra, corners with two equivalent N(1)Ca3Os2 trigonal bipyramids, and edges with two equivalent N(2)Ca3Os3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 50-58°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Os(1) atoms to form distorted NCa4Os2 octahedra that share corners with four equivalent N(2)Ca3Os3 pentagonal pyramids, corners with three equivalent N(1)Ca3Os2 trigonal bipyramids, edges with two equivalent N(3)Ca4Os2 octahedra, and  a faceface with one N(1)Ca3Os2 trigonal bipyramid. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Os(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Os(1), and one Os(3) atom. is represented by the CIF file [CIF]
data_Ca3Os3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.039
_cell_length_b   6.760
_cell_length_c   8.214
_cell_angle_alpha   99.168
_cell_angle_beta   107.724
_cell_angle_gamma   91.722
_symmetry_Int_Tables_number   1
_cell_volume   314.214
_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  0.492  0.606  1.0
  Ca  Ca1  1  0.209  0.508  0.394  1.0
  Ca  Ca2  1  0.639  0.895  0.844  1.0
  Ca  Ca3  1  0.361  0.105  0.156  1.0
  Ca  Ca4  1  0.636  0.663  0.178  1.0
  Ca  Ca5  1  0.364  0.337  0.822  1.0
  Os  Os6  1  0.922  0.326  0.002  1.0
  Os  Os7  1  0.078  0.674  0.998  1.0
  Os  Os8  1  0.710  0.005  0.495  1.0
  Os  Os9  1  0.290  0.995  0.505  1.0
  Os  Os10  1  0.104  0.896  0.753  1.0
  Os  Os11  1  0.896  0.104  0.247  1.0
  N  N12  1  0.043  0.115  0.889  1.0
  N  N13  1  0.957  0.885  0.111  1.0
  N  N14  1  0.995  0.789  0.500  1.0
  N  N15  1  0.005  0.211  0.500  1.0
  N  N16  1  0.733  0.534  0.888  1.0
  N  N17  1  0.267  0.466  0.112  1.0
  N  N18  1  0.509  0.778  0.513  1.0
  N  N19  1  0.491  0.222  0.487  1.0
  N  N20  1  0.342  0.783  0.940  1.0
  N  N21  1  0.658  0.217  0.060  1.0
[/CIF]
.
The crystal structure described by Ca3Os3N5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Os sites. In the first Os site, Os(1) is bonded in a 4-coordinate geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Os site, Os(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(4) atoms. In the third Os site, Os(3) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), two equivalent Ca(2), one Os(1), and one Os(3) atom to form distorted NCa3Os2 trigonal bipyramids that share corners with three equivalent N(3)Ca4Os2 octahedra, corners with two equivalent N(2)Ca3Os3 pentagonal pyramids,  an edgeedge with one N(1)Ca3Os2 trigonal bipyramid, and  a faceface with one N(3)Ca4Os2 octahedra. The corner-sharing octahedral tilt angles range from 24-71°. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Os(3), and two equivalent Os(2) atoms to form distorted NCa3Os3 pentagonal pyramids that share corners with four equivalent N(3)Ca4Os2 octahedra, corners with two equivalent N(1)Ca3Os2 trigonal bipyramids, and edges with two equivalent N(2)Ca3Os3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 50-58°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Os(1) atoms to form distorted NCa4Os2 octahedra that share corners with four equivalent N(2)Ca3Os3 pentagonal pyramids, corners with three equivalent N(1)Ca3Os2 trigonal bipyramids, edges with two equivalent N(3)Ca4Os2 octahedra, and  a faceface with one N(1)Ca3Os2 trigonal bipyramid. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Os(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Os(1), and one Os(3) atom. is represented by the CIF file [CIF]
data_Ca3Os3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.039
_cell_length_b   6.760
_cell_length_c   8.214
_cell_angle_alpha   99.168
_cell_angle_beta   107.724
_cell_angle_gamma   91.722
_symmetry_Int_Tables_number   1
_cell_volume   314.214
_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  0.492  0.606  1.0
  Ca  Ca1  1  0.209  0.508  0.394  1.0
  Ca  Ca2  1  0.639  0.895  0.844  1.0
  Ca  Ca3  1  0.361  0.105  0.156  1.0
  Ca  Ca4  1  0.636  0.663  0.178  1.0
  Ca  Ca5  1  0.364  0.337  0.822  1.0
  Os  Os6  1  0.922  0.326  0.002  1.0
  Os  Os7  1  0.078  0.674  0.998  1.0
  Os  Os8  1  0.710  0.005  0.495  1.0
  Os  Os9  1  0.290  0.995  0.505  1.0
  Os  Os10  1  0.104  0.896  0.753  1.0
  Os  Os11  1  0.896  0.104  0.247  1.0
  N  N12  1  0.043  0.115  0.889  1.0
  N  N13  1  0.957  0.885  0.111  1.0
  N  N14  1  0.995  0.789  0.500  1.0
  N  N15  1  0.005  0.211  0.500  1.0
  N  N16  1  0.733  0.534  0.888  1.0
  N  N17  1  0.267  0.466  0.112  1.0
  N  N18  1  0.509  0.778  0.513  1.0
  N  N19  1  0.491  0.222  0.487  1.0
  N  N20  1  0.342  0.783  0.940  1.0
  N  N21  1  0.658  0.217  0.060  1.0
[/CIF]
.