The compound described by Ca3(OsN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Os site, Os(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. 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 Os(1), and one Os(2) atom to form a mixture of distorted corner, face, and edge-sharing NCa4Os2 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Os(1), and one Os(2) atom to form a mixture of distorted corner, face, and edge-sharing NCa4Os2 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(OsN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.061
_cell_length_b   10.139
_cell_length_c   8.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   531.801
_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  0.626  0.153  0.423  1.0
  Ca  Ca1  1  0.874  0.847  0.423  1.0
  Ca  Ca2  1  0.626  0.347  0.077  1.0
  Ca  Ca3  1  0.874  0.653  0.077  1.0
  Ca  Ca4  1  0.374  0.847  0.577  1.0
  Ca  Ca5  1  0.126  0.153  0.577  1.0
  Ca  Ca6  1  0.374  0.653  0.923  1.0
  Ca  Ca7  1  0.126  0.347  0.923  1.0
  Ca  Ca8  1  0.750  0.500  0.402  1.0
  Ca  Ca9  1  0.750  0.000  0.098  1.0
  Ca  Ca10  1  0.250  0.500  0.598  1.0
  Ca  Ca11  1  0.250  0.000  0.902  1.0
  Os  Os12  1  0.750  0.500  0.748  1.0
  Os  Os13  1  0.750  0.000  0.752  1.0
  Os  Os14  1  0.250  0.500  0.252  1.0
  Os  Os15  1  0.250  0.000  0.248  1.0
  Os  Os16  1  0.697  0.250  0.750  1.0
  Os  Os17  1  0.803  0.750  0.750  1.0
  Os  Os18  1  0.303  0.750  0.250  1.0
  Os  Os19  1  0.197  0.250  0.250  1.0
  N  N20  1  0.936  0.358  0.650  1.0
  N  N21  1  0.564  0.642  0.650  1.0
  N  N22  1  0.936  0.142  0.850  1.0
  N  N23  1  0.564  0.858  0.850  1.0
  N  N24  1  0.064  0.642  0.350  1.0
  N  N25  1  0.436  0.358  0.350  1.0
  N  N26  1  0.064  0.858  0.150  1.0
  N  N27  1  0.436  0.142  0.150  1.0
  N  N28  1  0.473  0.399  0.816  1.0
  N  N29  1  0.027  0.601  0.816  1.0
  N  N30  1  0.473  0.101  0.684  1.0
  N  N31  1  0.027  0.899  0.684  1.0
  N  N32  1  0.527  0.601  0.184  1.0
  N  N33  1  0.973  0.399  0.184  1.0
  N  N34  1  0.527  0.899  0.316  1.0
  N  N35  1  0.973  0.101  0.316  1.0
[/CIF]
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The compound described by Ca3(OsN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Os site, Os(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. 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 Os(1), and one Os(2) atom to form a mixture of distorted corner, face, and edge-sharing NCa4Os2 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Os(1), and one Os(2) atom to form a mixture of distorted corner, face, and edge-sharing NCa4Os2 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(OsN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.061
_cell_length_b   10.139
_cell_length_c   8.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   531.801
_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  0.626  0.153  0.423  1.0
  Ca  Ca1  1  0.874  0.847  0.423  1.0
  Ca  Ca2  1  0.626  0.347  0.077  1.0
  Ca  Ca3  1  0.874  0.653  0.077  1.0
  Ca  Ca4  1  0.374  0.847  0.577  1.0
  Ca  Ca5  1  0.126  0.153  0.577  1.0
  Ca  Ca6  1  0.374  0.653  0.923  1.0
  Ca  Ca7  1  0.126  0.347  0.923  1.0
  Ca  Ca8  1  0.750  0.500  0.402  1.0
  Ca  Ca9  1  0.750  0.000  0.098  1.0
  Ca  Ca10  1  0.250  0.500  0.598  1.0
  Ca  Ca11  1  0.250  0.000  0.902  1.0
  Os  Os12  1  0.750  0.500  0.748  1.0
  Os  Os13  1  0.750  0.000  0.752  1.0
  Os  Os14  1  0.250  0.500  0.252  1.0
  Os  Os15  1  0.250  0.000  0.248  1.0
  Os  Os16  1  0.697  0.250  0.750  1.0
  Os  Os17  1  0.803  0.750  0.750  1.0
  Os  Os18  1  0.303  0.750  0.250  1.0
  Os  Os19  1  0.197  0.250  0.250  1.0
  N  N20  1  0.936  0.358  0.650  1.0
  N  N21  1  0.564  0.642  0.650  1.0
  N  N22  1  0.936  0.142  0.850  1.0
  N  N23  1  0.564  0.858  0.850  1.0
  N  N24  1  0.064  0.642  0.350  1.0
  N  N25  1  0.436  0.358  0.350  1.0
  N  N26  1  0.064  0.858  0.150  1.0
  N  N27  1  0.436  0.142  0.150  1.0
  N  N28  1  0.473  0.399  0.816  1.0
  N  N29  1  0.027  0.601  0.816  1.0
  N  N30  1  0.473  0.101  0.684  1.0
  N  N31  1  0.027  0.899  0.684  1.0
  N  N32  1  0.527  0.601  0.184  1.0
  N  N33  1  0.973  0.399  0.184  1.0
  N  N34  1  0.527  0.899  0.316  1.0
  N  N35  1  0.973  0.101  0.316  1.0
[/CIF]
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