The material structure described by Ca2MoN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one N(1), one N(4), two equivalent N(3), and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms. Mo(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing MoN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mo(1) atoms to form distorted NCa4Mo2 octahedra that share corners with four equivalent N(3)Ca5Mo octahedra, edges with three equivalent N(1)Ca4Mo2 octahedra, and edges with four equivalent N(3)Ca5Mo octahedra. The corner-sharing octahedral tilt angles range from 23-61°. In the second N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mo(1) atoms to form NCa4Mo2 octahedra that share corners with six equivalent N(3)Ca5Mo octahedra, edges with three equivalent N(4)Ca4Mo2 octahedra, and faces with two equivalent N(3)Ca5Mo octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), and one Mo(1) atom. In the fourth N site, N(3) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Mo(1) atom to form distorted NCa5Mo octahedra that share corners with two equivalent N(4)Ca4Mo2 octahedra, corners with two equivalent N(3)Ca5Mo octahedra, corners with three equivalent N(1)Ca4Mo2 octahedra, edges with two equivalent N(4)Ca4Mo2 octahedra, edges with three equivalent N(3)Ca5Mo octahedra, and  a faceface with one N(1)Ca4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 22-62°. is represented by the CIF card [CIF]
data_Ca2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.017
_cell_length_b   6.017
_cell_length_c   11.972
_cell_angle_alpha   87.311
_cell_angle_beta   87.311
_cell_angle_gamma   125.759
_symmetry_Int_Tables_number   1
_cell_volume   349.907
_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  0.570  0.978  0.857  1.0
  Ca  Ca1  1  0.022  0.430  0.643  1.0
  Ca  Ca2  1  0.430  0.022  0.143  1.0
  Ca  Ca3  1  0.978  0.570  0.357  1.0
  Ca  Ca4  1  0.348  0.120  0.576  1.0
  Ca  Ca5  1  0.880  0.652  0.924  1.0
  Ca  Ca6  1  0.652  0.880  0.424  1.0
  Ca  Ca7  1  0.120  0.348  0.076  1.0
  Mo  Mo8  1  0.716  0.721  0.666  1.0
  Mo  Mo9  1  0.279  0.284  0.834  1.0
  Mo  Mo10  1  0.284  0.279  0.334  1.0
  Mo  Mo11  1  0.721  0.716  0.166  1.0
  N  N12  1  0.626  0.374  0.750  1.0
  N  N13  1  0.374  0.626  0.250  1.0
  N  N14  1  0.508  0.846  0.625  1.0
  N  N15  1  0.154  0.492  0.875  1.0
  N  N16  1  0.492  0.154  0.375  1.0
  N  N17  1  0.846  0.508  0.125  1.0
  N  N18  1  0.672  0.851  0.036  1.0
  N  N19  1  0.149  0.328  0.464  1.0
  N  N20  1  0.328  0.149  0.964  1.0
  N  N21  1  0.851  0.672  0.536  1.0
  N  N22  1  0.996  0.004  0.750  1.0
  N  N23  1  0.004  0.996  0.250  1.0
[/CIF]
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The material structure described by Ca2MoN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one N(1), one N(4), two equivalent N(3), and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms. Mo(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing MoN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mo(1) atoms to form distorted NCa4Mo2 octahedra that share corners with four equivalent N(3)Ca5Mo octahedra, edges with three equivalent N(1)Ca4Mo2 octahedra, and edges with four equivalent N(3)Ca5Mo octahedra. The corner-sharing octahedral tilt angles range from 23-61°. In the second N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mo(1) atoms to form NCa4Mo2 octahedra that share corners with six equivalent N(3)Ca5Mo octahedra, edges with three equivalent N(4)Ca4Mo2 octahedra, and faces with two equivalent N(3)Ca5Mo octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), and one Mo(1) atom. In the fourth N site, N(3) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Mo(1) atom to form distorted NCa5Mo octahedra that share corners with two equivalent N(4)Ca4Mo2 octahedra, corners with two equivalent N(3)Ca5Mo octahedra, corners with three equivalent N(1)Ca4Mo2 octahedra, edges with two equivalent N(4)Ca4Mo2 octahedra, edges with three equivalent N(3)Ca5Mo octahedra, and  a faceface with one N(1)Ca4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 22-62°. is represented by the CIF card [CIF]
data_Ca2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.017
_cell_length_b   6.017
_cell_length_c   11.972
_cell_angle_alpha   87.311
_cell_angle_beta   87.311
_cell_angle_gamma   125.759
_symmetry_Int_Tables_number   1
_cell_volume   349.907
_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  0.570  0.978  0.857  1.0
  Ca  Ca1  1  0.022  0.430  0.643  1.0
  Ca  Ca2  1  0.430  0.022  0.143  1.0
  Ca  Ca3  1  0.978  0.570  0.357  1.0
  Ca  Ca4  1  0.348  0.120  0.576  1.0
  Ca  Ca5  1  0.880  0.652  0.924  1.0
  Ca  Ca6  1  0.652  0.880  0.424  1.0
  Ca  Ca7  1  0.120  0.348  0.076  1.0
  Mo  Mo8  1  0.716  0.721  0.666  1.0
  Mo  Mo9  1  0.279  0.284  0.834  1.0
  Mo  Mo10  1  0.284  0.279  0.334  1.0
  Mo  Mo11  1  0.721  0.716  0.166  1.0
  N  N12  1  0.626  0.374  0.750  1.0
  N  N13  1  0.374  0.626  0.250  1.0
  N  N14  1  0.508  0.846  0.625  1.0
  N  N15  1  0.154  0.492  0.875  1.0
  N  N16  1  0.492  0.154  0.375  1.0
  N  N17  1  0.846  0.508  0.125  1.0
  N  N18  1  0.672  0.851  0.036  1.0
  N  N19  1  0.149  0.328  0.464  1.0
  N  N20  1  0.328  0.149  0.964  1.0
  N  N21  1  0.851  0.672  0.536  1.0
  N  N22  1  0.996  0.004  0.750  1.0
  N  N23  1  0.004  0.996  0.250  1.0
[/CIF]
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