The crystal structure described by Ca3(MoN2)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 Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing MoN4 tetrahedra. In the second Mo site, Mo(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing MoN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted edge, face, and corner-sharing NCa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 43-64°. is represented by the CIF card [CIF]
data_Ca3(MoN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.772
_cell_length_b   10.286
_cell_length_c   9.276
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   550.683
_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  0.620  0.157  0.421  1.0
  Ca  Ca1  1  0.880  0.843  0.421  1.0
  Ca  Ca2  1  0.620  0.343  0.079  1.0
  Ca  Ca3  1  0.880  0.657  0.079  1.0
  Ca  Ca4  1  0.380  0.843  0.579  1.0
  Ca  Ca5  1  0.120  0.157  0.579  1.0
  Ca  Ca6  1  0.380  0.657  0.921  1.0
  Ca  Ca7  1  0.120  0.343  0.921  1.0
  Ca  Ca8  1  0.750  0.500  0.397  1.0
  Ca  Ca9  1  0.750  0.000  0.103  1.0
  Ca  Ca10  1  0.250  0.500  0.603  1.0
  Ca  Ca11  1  0.250  0.000  0.897  1.0
  Mo  Mo12  1  0.750  0.500  0.734  1.0
  Mo  Mo13  1  0.750  0.000  0.766  1.0
  Mo  Mo14  1  0.250  0.500  0.266  1.0
  Mo  Mo15  1  0.250  0.000  0.234  1.0
  Mo  Mo16  1  0.627  0.250  0.750  1.0
  Mo  Mo17  1  0.873  0.750  0.750  1.0
  Mo  Mo18  1  0.373  0.750  0.250  1.0
  Mo  Mo19  1  0.127  0.250  0.250  1.0
  N  N20  1  0.854  0.346  0.617  1.0
  N  N21  1  0.646  0.654  0.617  1.0
  N  N22  1  0.854  0.154  0.883  1.0
  N  N23  1  0.646  0.846  0.883  1.0
  N  N24  1  0.146  0.654  0.383  1.0
  N  N25  1  0.354  0.346  0.383  1.0
  N  N26  1  0.146  0.846  0.117  1.0
  N  N27  1  0.354  0.154  0.117  1.0
  N  N28  1  0.493  0.419  0.843  1.0
  N  N29  1  0.007  0.581  0.843  1.0
  N  N30  1  0.493  0.081  0.657  1.0
  N  N31  1  0.007  0.919  0.657  1.0
  N  N32  1  0.507  0.581  0.157  1.0
  N  N33  1  0.993  0.419  0.157  1.0
  N  N34  1  0.507  0.919  0.343  1.0
  N  N35  1  0.993  0.081  0.343  1.0
[/CIF]
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The crystal structure described by Ca3(MoN2)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 Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing MoN4 tetrahedra. In the second Mo site, Mo(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing MoN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mo(1), and one Mo(2) atom. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted edge, face, and corner-sharing NCa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 43-64°. is represented by the CIF card [CIF]
data_Ca3(MoN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.772
_cell_length_b   10.286
_cell_length_c   9.276
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   550.683
_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  0.620  0.157  0.421  1.0
  Ca  Ca1  1  0.880  0.843  0.421  1.0
  Ca  Ca2  1  0.620  0.343  0.079  1.0
  Ca  Ca3  1  0.880  0.657  0.079  1.0
  Ca  Ca4  1  0.380  0.843  0.579  1.0
  Ca  Ca5  1  0.120  0.157  0.579  1.0
  Ca  Ca6  1  0.380  0.657  0.921  1.0
  Ca  Ca7  1  0.120  0.343  0.921  1.0
  Ca  Ca8  1  0.750  0.500  0.397  1.0
  Ca  Ca9  1  0.750  0.000  0.103  1.0
  Ca  Ca10  1  0.250  0.500  0.603  1.0
  Ca  Ca11  1  0.250  0.000  0.897  1.0
  Mo  Mo12  1  0.750  0.500  0.734  1.0
  Mo  Mo13  1  0.750  0.000  0.766  1.0
  Mo  Mo14  1  0.250  0.500  0.266  1.0
  Mo  Mo15  1  0.250  0.000  0.234  1.0
  Mo  Mo16  1  0.627  0.250  0.750  1.0
  Mo  Mo17  1  0.873  0.750  0.750  1.0
  Mo  Mo18  1  0.373  0.750  0.250  1.0
  Mo  Mo19  1  0.127  0.250  0.250  1.0
  N  N20  1  0.854  0.346  0.617  1.0
  N  N21  1  0.646  0.654  0.617  1.0
  N  N22  1  0.854  0.154  0.883  1.0
  N  N23  1  0.646  0.846  0.883  1.0
  N  N24  1  0.146  0.654  0.383  1.0
  N  N25  1  0.354  0.346  0.383  1.0
  N  N26  1  0.146  0.846  0.117  1.0
  N  N27  1  0.354  0.154  0.117  1.0
  N  N28  1  0.493  0.419  0.843  1.0
  N  N29  1  0.007  0.581  0.843  1.0
  N  N30  1  0.493  0.081  0.657  1.0
  N  N31  1  0.007  0.919  0.657  1.0
  N  N32  1  0.507  0.581  0.157  1.0
  N  N33  1  0.993  0.419  0.157  1.0
  N  N34  1  0.507  0.919  0.343  1.0
  N  N35  1  0.993  0.081  0.343  1.0
[/CIF]
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