The crystal structure described by Ca11(OsN5)2 crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Os(1) and four equivalent N(4) atoms to form distorted CaOs2N4 octahedra that share corners with four equivalent N(1)Ca4N square pyramids and edges with two equivalent Ca(1)Os2N4 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Os(1), one N(1), one N(4), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to three equivalent N(2) atoms. Os(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ca(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Ca(3) and one Os(1) atom. In the second N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one N(1) atom. In the third N site, N(1) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one N(4) atom to form distorted NCa4N square pyramids that share corners with two equivalent Ca(1)Os2N4 octahedra, corners with two equivalent N(1)Ca4N square pyramids, and edges with four equivalent N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), and three equivalent Ca(4) atoms to form distorted NCa6 octahedra that share corners with five equivalent N(2)Ca6 octahedra, edges with two equivalent N(2)Ca6 octahedra, and edges with two equivalent N(1)Ca4N square pyramids. The corner-sharing octahedral tilt angles range from 18-52°. is represented by the CIF card [CIF]
data_Ca11(OsN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.531
_cell_length_b   15.531
_cell_length_c   3.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   853.783
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.004  0.776  0.500  1.0
  Ca  Ca3  1  0.996  0.224  0.500  1.0
  Ca  Ca4  1  0.496  0.276  0.000  1.0
  Ca  Ca5  1  0.504  0.724  0.000  1.0
  Ca  Ca6  1  0.776  0.004  0.500  1.0
  Ca  Ca7  1  0.224  0.996  0.500  1.0
  Ca  Ca8  1  0.276  0.496  0.000  1.0
  Ca  Ca9  1  0.724  0.504  0.000  1.0
  Ca  Ca10  1  0.708  0.708  0.500  1.0
  Ca  Ca11  1  0.292  0.292  0.500  1.0
  Ca  Ca12  1  0.792  0.208  0.000  1.0
  Ca  Ca13  1  0.208  0.792  0.000  1.0
  Ca  Ca14  1  0.398  0.883  0.500  1.0
  Ca  Ca15  1  0.602  0.117  0.500  1.0
  Ca  Ca16  1  0.102  0.383  0.000  1.0
  Ca  Ca17  1  0.898  0.617  0.000  1.0
  Ca  Ca18  1  0.883  0.398  0.500  1.0
  Ca  Ca19  1  0.117  0.602  0.500  1.0
  Ca  Ca20  1  0.383  0.102  0.000  1.0
  Ca  Ca21  1  0.617  0.898  0.000  1.0
  Os  Os22  1  0.354  0.646  0.500  1.0
  Os  Os23  1  0.646  0.354  0.500  1.0
  Os  Os24  1  0.146  0.146  0.000  1.0
  Os  Os25  1  0.854  0.854  0.000  1.0
  N  N26  1  0.134  0.866  0.500  1.0
  N  N27  1  0.866  0.134  0.500  1.0
  N  N28  1  0.366  0.366  0.000  1.0
  N  N29  1  0.634  0.634  0.000  1.0
  N  N30  1  0.452  0.176  0.500  1.0
  N  N31  1  0.548  0.824  0.500  1.0
  N  N32  1  0.048  0.676  0.000  1.0
  N  N33  1  0.952  0.324  0.000  1.0
  N  N34  1  0.176  0.452  0.500  1.0
  N  N35  1  0.824  0.548  0.500  1.0
  N  N36  1  0.676  0.048  0.000  1.0
  N  N37  1  0.324  0.952  0.000  1.0
  N  N38  1  0.275  0.725  0.500  1.0
  N  N39  1  0.725  0.275  0.500  1.0
  N  N40  1  0.225  0.225  0.000  1.0
  N  N41  1  0.775  0.775  0.000  1.0
  N  N42  1  0.077  0.923  0.500  1.0
  N  N43  1  0.923  0.077  0.500  1.0
  N  N44  1  0.423  0.423  0.000  1.0
  N  N45  1  0.577  0.577  0.000  1.0
[/CIF]
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The crystal structure described by Ca11(OsN5)2 crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Os(1) and four equivalent N(4) atoms to form distorted CaOs2N4 octahedra that share corners with four equivalent N(1)Ca4N square pyramids and edges with two equivalent Ca(1)Os2N4 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Os(1), one N(1), one N(4), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to three equivalent N(2) atoms. Os(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ca(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Ca(3) and one Os(1) atom. In the second N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one N(1) atom. In the third N site, N(1) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one N(4) atom to form distorted NCa4N square pyramids that share corners with two equivalent Ca(1)Os2N4 octahedra, corners with two equivalent N(1)Ca4N square pyramids, and edges with four equivalent N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), and three equivalent Ca(4) atoms to form distorted NCa6 octahedra that share corners with five equivalent N(2)Ca6 octahedra, edges with two equivalent N(2)Ca6 octahedra, and edges with two equivalent N(1)Ca4N square pyramids. The corner-sharing octahedral tilt angles range from 18-52°. is represented by the CIF card [CIF]
data_Ca11(OsN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.531
_cell_length_b   15.531
_cell_length_c   3.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   853.783
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.004  0.776  0.500  1.0
  Ca  Ca3  1  0.996  0.224  0.500  1.0
  Ca  Ca4  1  0.496  0.276  0.000  1.0
  Ca  Ca5  1  0.504  0.724  0.000  1.0
  Ca  Ca6  1  0.776  0.004  0.500  1.0
  Ca  Ca7  1  0.224  0.996  0.500  1.0
  Ca  Ca8  1  0.276  0.496  0.000  1.0
  Ca  Ca9  1  0.724  0.504  0.000  1.0
  Ca  Ca10  1  0.708  0.708  0.500  1.0
  Ca  Ca11  1  0.292  0.292  0.500  1.0
  Ca  Ca12  1  0.792  0.208  0.000  1.0
  Ca  Ca13  1  0.208  0.792  0.000  1.0
  Ca  Ca14  1  0.398  0.883  0.500  1.0
  Ca  Ca15  1  0.602  0.117  0.500  1.0
  Ca  Ca16  1  0.102  0.383  0.000  1.0
  Ca  Ca17  1  0.898  0.617  0.000  1.0
  Ca  Ca18  1  0.883  0.398  0.500  1.0
  Ca  Ca19  1  0.117  0.602  0.500  1.0
  Ca  Ca20  1  0.383  0.102  0.000  1.0
  Ca  Ca21  1  0.617  0.898  0.000  1.0
  Os  Os22  1  0.354  0.646  0.500  1.0
  Os  Os23  1  0.646  0.354  0.500  1.0
  Os  Os24  1  0.146  0.146  0.000  1.0
  Os  Os25  1  0.854  0.854  0.000  1.0
  N  N26  1  0.134  0.866  0.500  1.0
  N  N27  1  0.866  0.134  0.500  1.0
  N  N28  1  0.366  0.366  0.000  1.0
  N  N29  1  0.634  0.634  0.000  1.0
  N  N30  1  0.452  0.176  0.500  1.0
  N  N31  1  0.548  0.824  0.500  1.0
  N  N32  1  0.048  0.676  0.000  1.0
  N  N33  1  0.952  0.324  0.000  1.0
  N  N34  1  0.176  0.452  0.500  1.0
  N  N35  1  0.824  0.548  0.500  1.0
  N  N36  1  0.676  0.048  0.000  1.0
  N  N37  1  0.324  0.952  0.000  1.0
  N  N38  1  0.275  0.725  0.500  1.0
  N  N39  1  0.725  0.275  0.500  1.0
  N  N40  1  0.225  0.225  0.000  1.0
  N  N41  1  0.775  0.775  0.000  1.0
  N  N42  1  0.077  0.923  0.500  1.0
  N  N43  1  0.923  0.077  0.500  1.0
  N  N44  1  0.423  0.423  0.000  1.0
  N  N45  1  0.577  0.577  0.000  1.0
[/CIF]
.