The material described by CaMoN3 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(4), two equivalent N(5), and four equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), two equivalent N(4), and two equivalent N(5) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. In the second Mo site, Mo(2) is bonded to one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), one Mo(1), and two equivalent Mo(2) atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(5)Ca2Mo2 trigonal pyramids, edges with four equivalent N(2)Ca2Mo2 tetrahedra, edges with two equivalent N(4)Ca2Mo3 trigonal bipyramids, and edges with two equivalent N(3)Ca4N trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ca(2) and two equivalent Mo(2) atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(1)Ca2Mo3 trigonal bipyramids. In the third N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form distorted NCa4N trigonal bipyramids that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids,  an edgeedge with one N(1)Ca2Mo3 trigonal bipyramid,  an edgeedge with one N(4)Ca2Mo3 trigonal bipyramid, and edges with four equivalent N(3)Ca4N trigonal bipyramids. In the fourth N site, N(4) is bonded to two equivalent Ca(1), one Mo(2), and two equivalent Mo(1) atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent N(2)Ca2Mo2 tetrahedra, corners with four equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, edges with two equivalent N(1)Ca2Mo3 trigonal bipyramids, edges with two equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(5)Ca2Mo2 trigonal pyramids. In the fifth N site, N(5) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids, and edges with four equivalent N(4)Ca2Mo3 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   4.296
_cell_length_c   8.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.272
_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  0.500  0.500  0.816  1.0
  Ca  Ca1  1  0.500  0.000  0.191  1.0
  Mo  Mo2  1  0.000  0.000  0.612  1.0
  Mo  Mo3  1  0.000  0.500  0.405  1.0
  N  N4  1  0.000  0.000  0.391  1.0
  N  N5  1  0.500  0.500  0.315  1.0
  N  N6  1  0.000  0.643  0.024  1.0
  N  N7  1  0.000  0.500  0.624  1.0
  N  N8  1  0.500  0.000  0.703  1.0
  N  N9  1  0.000  0.357  0.024  1.0
[/CIF]
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The material described by CaMoN3 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(4), two equivalent N(5), and four equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), two equivalent N(4), and two equivalent N(5) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. In the second Mo site, Mo(2) is bonded to one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MoN5 trigonal bipyramids. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), one Mo(1), and two equivalent Mo(2) atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(5)Ca2Mo2 trigonal pyramids, edges with four equivalent N(2)Ca2Mo2 tetrahedra, edges with two equivalent N(4)Ca2Mo3 trigonal bipyramids, and edges with two equivalent N(3)Ca4N trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ca(2) and two equivalent Mo(2) atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(1)Ca2Mo3 trigonal bipyramids. In the third N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form distorted NCa4N trigonal bipyramids that share corners with four equivalent N(2)Ca2Mo2 tetrahedra, corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with two equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids,  an edgeedge with one N(1)Ca2Mo3 trigonal bipyramid,  an edgeedge with one N(4)Ca2Mo3 trigonal bipyramid, and edges with four equivalent N(3)Ca4N trigonal bipyramids. In the fourth N site, N(4) is bonded to two equivalent Ca(1), one Mo(2), and two equivalent Mo(1) atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent N(2)Ca2Mo2 tetrahedra, corners with four equivalent N(4)Ca2Mo3 trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, edges with two equivalent N(1)Ca2Mo3 trigonal bipyramids, edges with two equivalent N(3)Ca4N trigonal bipyramids, and edges with four equivalent N(5)Ca2Mo2 trigonal pyramids. In the fifth N site, N(5) is bonded to two equivalent Ca(1) and two equivalent Mo(1) atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent N(1)Ca2Mo3 trigonal bipyramids, corners with eight equivalent N(3)Ca4N trigonal bipyramids, corners with four equivalent N(5)Ca2Mo2 trigonal pyramids, and edges with four equivalent N(4)Ca2Mo3 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   4.296
_cell_length_c   8.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.272
_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  0.500  0.500  0.816  1.0
  Ca  Ca1  1  0.500  0.000  0.191  1.0
  Mo  Mo2  1  0.000  0.000  0.612  1.0
  Mo  Mo3  1  0.000  0.500  0.405  1.0
  N  N4  1  0.000  0.000  0.391  1.0
  N  N5  1  0.500  0.500  0.315  1.0
  N  N6  1  0.000  0.643  0.024  1.0
  N  N7  1  0.000  0.500  0.624  1.0
  N  N8  1  0.500  0.000  0.703  1.0
  N  N9  1  0.000  0.357  0.024  1.0
[/CIF]
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