The material described by Ca2OsN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids, corners with five equivalent Os(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, edges with four equivalent Ca(2)N7 pentagonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids,  a cornercorner with one Os(1)N4 tetrahedra, corners with four equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(2)N7 pentagonal bipyramids, edges with four equivalent Os(1)N4 tetrahedra, and edges with four equivalent Ca(1)N5 trigonal bipyramids. Os(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form OsN4 tetrahedra that share  a cornercorner with one Ca(2)N7 pentagonal bipyramid, corners with two equivalent Os(1)N4 tetrahedra, corners with five equivalent Ca(1)N5 trigonal bipyramids, and edges with four equivalent Ca(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Os(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Os(1) atom to form a mixture of distorted corner and edge-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 12-53°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Os(1) atom to form a mixture of distorted corner and edge-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 10-53°. is represented by the CIF card [CIF]
data_Ca2OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   10.804
_cell_length_c   12.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   27.272
_symmetry_Int_Tables_number   1
_cell_volume   362.447
_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  0.000  0.451  0.641  1.0
  Ca  Ca1  1  0.000  0.549  0.359  1.0
  Ca  Ca2  1  0.000  0.049  0.141  1.0
  Ca  Ca3  1  0.000  0.951  0.859  1.0
  Ca  Ca4  1  0.000  0.137  0.576  1.0
  Ca  Ca5  1  0.000  0.863  0.424  1.0
  Ca  Ca6  1  0.000  0.363  0.076  1.0
  Ca  Ca7  1  0.000  0.637  0.924  1.0
  Os  Os8  1  0.000  0.255  0.845  1.0
  Os  Os9  1  0.000  0.745  0.155  1.0
  Os  Os10  1  0.000  0.245  0.345  1.0
  Os  Os11  1  0.000  0.755  0.655  1.0
  N  N12  1  0.000  0.154  0.973  1.0
  N  N13  1  0.000  0.846  0.027  1.0
  N  N14  1  0.000  0.346  0.473  1.0
  N  N15  1  0.000  0.654  0.527  1.0
  N  N16  1  0.000  0.430  0.865  1.0
  N  N17  1  0.000  0.570  0.135  1.0
  N  N18  1  0.000  0.070  0.365  1.0
  N  N19  1  0.000  0.930  0.635  1.0
  N  N20  1  0.500  0.455  0.750  1.0
  N  N21  1  0.500  0.045  0.250  1.0
  N  N22  1  0.500  0.545  0.250  1.0
  N  N23  1  0.500  0.955  0.750  1.0
[/CIF]
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The material described by Ca2OsN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids, corners with five equivalent Os(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, edges with four equivalent Ca(2)N7 pentagonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent Ca(2)N7 pentagonal bipyramids,  a cornercorner with one Os(1)N4 tetrahedra, corners with four equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(2)N7 pentagonal bipyramids, edges with four equivalent Os(1)N4 tetrahedra, and edges with four equivalent Ca(1)N5 trigonal bipyramids. Os(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form OsN4 tetrahedra that share  a cornercorner with one Ca(2)N7 pentagonal bipyramid, corners with two equivalent Os(1)N4 tetrahedra, corners with five equivalent Ca(1)N5 trigonal bipyramids, and edges with four equivalent Ca(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Os(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Os(1) atom to form a mixture of distorted corner and edge-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 12-53°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Os(1) atom to form a mixture of distorted corner and edge-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 10-53°. is represented by the CIF card [CIF]
data_Ca2OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   10.804
_cell_length_c   12.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   27.272
_symmetry_Int_Tables_number   1
_cell_volume   362.447
_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  0.000  0.451  0.641  1.0
  Ca  Ca1  1  0.000  0.549  0.359  1.0
  Ca  Ca2  1  0.000  0.049  0.141  1.0
  Ca  Ca3  1  0.000  0.951  0.859  1.0
  Ca  Ca4  1  0.000  0.137  0.576  1.0
  Ca  Ca5  1  0.000  0.863  0.424  1.0
  Ca  Ca6  1  0.000  0.363  0.076  1.0
  Ca  Ca7  1  0.000  0.637  0.924  1.0
  Os  Os8  1  0.000  0.255  0.845  1.0
  Os  Os9  1  0.000  0.745  0.155  1.0
  Os  Os10  1  0.000  0.245  0.345  1.0
  Os  Os11  1  0.000  0.755  0.655  1.0
  N  N12  1  0.000  0.154  0.973  1.0
  N  N13  1  0.000  0.846  0.027  1.0
  N  N14  1  0.000  0.346  0.473  1.0
  N  N15  1  0.000  0.654  0.527  1.0
  N  N16  1  0.000  0.430  0.865  1.0
  N  N17  1  0.000  0.570  0.135  1.0
  N  N18  1  0.000  0.070  0.365  1.0
  N  N19  1  0.000  0.930  0.635  1.0
  N  N20  1  0.500  0.455  0.750  1.0
  N  N21  1  0.500  0.045  0.250  1.0
  N  N22  1  0.500  0.545  0.250  1.0
  N  N23  1  0.500  0.955  0.750  1.0
[/CIF]
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