The material structure described by CaMoN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(3), and three equivalent N(2) atoms. Mo(1) is bonded in a 5-coordinate geometry to one N(2), one N(3), and three equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1) and three equivalent Mo(1) atoms to form distorted NCaMo3 tetrahedra that share corners with two equivalent N(1)CaMo3 tetrahedra, corners with five equivalent N(3)Ca2MoN tetrahedra, corners with four equivalent N(2)Ca3Mo trigonal pyramids, edges with two equivalent N(1)CaMo3 tetrahedra, and  an edgeedge with one N(2)Ca3Mo trigonal pyramid. In the second N site, N(2) is bonded to three equivalent Ca(1) and one Mo(1) atom to form distorted NCa3Mo trigonal pyramids that share corners with four equivalent N(1)CaMo3 tetrahedra, corners with five equivalent N(3)Ca2MoN tetrahedra, corners with two equivalent N(2)Ca3Mo trigonal pyramids,  an edgeedge with one N(3)Ca2MoN tetrahedra,  an edgeedge with one N(1)CaMo3 tetrahedra, and edges with two equivalent N(2)Ca3Mo trigonal pyramids. In the third N site, N(3) is bonded to two equivalent Ca(1), one Mo(1), and one N(3) atom to form NCa2MoN tetrahedra that share corners with two equivalent N(3)Ca2MoN tetrahedra, corners with five equivalent N(1)CaMo3 tetrahedra, corners with five equivalent N(2)Ca3Mo trigonal pyramids, and  an edgeedge with one N(2)Ca3Mo trigonal pyramid. is represented by the CIF card [CIF]
data_CaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.704
_cell_length_b   6.380
_cell_length_c   6.404
_cell_angle_alpha   104.094
_cell_angle_beta   106.810
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.098
_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  0.623  0.331  0.246  1.0
  Ca  Ca1  1  0.377  0.669  0.754  1.0
  Mo  Mo2  1  0.849  0.141  0.698  1.0
  Mo  Mo3  1  0.151  0.859  0.302  1.0
  N  N4  1  0.322  0.015  0.644  1.0
  N  N5  1  0.156  0.586  0.312  1.0
  N  N6  1  0.997  0.891  0.994  1.0
  N  N7  1  0.003  0.109  0.006  1.0
  N  N8  1  0.678  0.985  0.356  1.0
  N  N9  1  0.844  0.414  0.688  1.0
[/CIF]
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The material structure described by CaMoN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(3), and three equivalent N(2) atoms. Mo(1) is bonded in a 5-coordinate geometry to one N(2), one N(3), and three equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1) and three equivalent Mo(1) atoms to form distorted NCaMo3 tetrahedra that share corners with two equivalent N(1)CaMo3 tetrahedra, corners with five equivalent N(3)Ca2MoN tetrahedra, corners with four equivalent N(2)Ca3Mo trigonal pyramids, edges with two equivalent N(1)CaMo3 tetrahedra, and  an edgeedge with one N(2)Ca3Mo trigonal pyramid. In the second N site, N(2) is bonded to three equivalent Ca(1) and one Mo(1) atom to form distorted NCa3Mo trigonal pyramids that share corners with four equivalent N(1)CaMo3 tetrahedra, corners with five equivalent N(3)Ca2MoN tetrahedra, corners with two equivalent N(2)Ca3Mo trigonal pyramids,  an edgeedge with one N(3)Ca2MoN tetrahedra,  an edgeedge with one N(1)CaMo3 tetrahedra, and edges with two equivalent N(2)Ca3Mo trigonal pyramids. In the third N site, N(3) is bonded to two equivalent Ca(1), one Mo(1), and one N(3) atom to form NCa2MoN tetrahedra that share corners with two equivalent N(3)Ca2MoN tetrahedra, corners with five equivalent N(1)CaMo3 tetrahedra, corners with five equivalent N(2)Ca3Mo trigonal pyramids, and  an edgeedge with one N(2)Ca3Mo trigonal pyramid. is represented by the CIF card [CIF]
data_CaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.704
_cell_length_b   6.380
_cell_length_c   6.404
_cell_angle_alpha   104.094
_cell_angle_beta   106.810
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.098
_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  0.623  0.331  0.246  1.0
  Ca  Ca1  1  0.377  0.669  0.754  1.0
  Mo  Mo2  1  0.849  0.141  0.698  1.0
  Mo  Mo3  1  0.151  0.859  0.302  1.0
  N  N4  1  0.322  0.015  0.644  1.0
  N  N5  1  0.156  0.586  0.312  1.0
  N  N6  1  0.997  0.891  0.994  1.0
  N  N7  1  0.003  0.109  0.006  1.0
  N  N8  1  0.678  0.985  0.356  1.0
  N  N9  1  0.844  0.414  0.688  1.0
[/CIF]
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