The material structure described by CsMoN2 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to two equivalent N(3), four equivalent N(1), and six equivalent N(2) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent N(1), four equivalent N(3), and six equivalent N(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form corner-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 corner-sharing MoN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to two equivalent Cs(2), four equivalent Cs(1), and two equivalent Mo(2) atoms. In the second N site, N(2) is bonded in a linear geometry to three equivalent Cs(1), three equivalent Cs(2), one Mo(1), and one Mo(2) atom. In the third N site, N(3) is bonded in a linear geometry to two equivalent Cs(1), four equivalent Cs(2), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_CsMoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   8.770
_cell_length_c   12.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.015
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.750  0.126  0.000  1.0
  Cs  Cs1  1  0.250  0.874  0.500  1.0
  Cs  Cs2  1  0.250  0.874  0.000  1.0
  Cs  Cs3  1  0.750  0.126  0.500  1.0
  Cs  Cs4  1  0.714  0.375  0.250  1.0
  Cs  Cs5  1  0.214  0.625  0.250  1.0
  Cs  Cs6  1  0.286  0.625  0.750  1.0
  Cs  Cs7  1  0.786  0.375  0.750  1.0
  Mo  Mo8  1  0.250  0.374  0.000  1.0
  Mo  Mo9  1  0.750  0.626  0.500  1.0
  Mo  Mo10  1  0.750  0.626  0.000  1.0
  Mo  Mo11  1  0.250  0.374  0.500  1.0
  Mo  Mo12  1  0.228  0.124  0.250  1.0
  Mo  Mo13  1  0.728  0.876  0.250  1.0
  Mo  Mo14  1  0.772  0.876  0.750  1.0
  Mo  Mo15  1  0.272  0.124  0.750  1.0
  N  N16  1  0.962  0.016  0.250  1.0
  N  N17  1  0.462  0.984  0.250  1.0
  N  N18  1  0.038  0.984  0.750  1.0
  N  N19  1  0.538  0.016  0.750  1.0
  N  N20  1  0.247  0.249  0.375  1.0
  N  N21  1  0.747  0.751  0.125  1.0
  N  N22  1  0.753  0.751  0.875  1.0
  N  N23  1  0.253  0.249  0.625  1.0
  N  N24  1  0.753  0.751  0.625  1.0
  N  N25  1  0.253  0.249  0.875  1.0
  N  N26  1  0.247  0.249  0.125  1.0
  N  N27  1  0.747  0.751  0.375  1.0
  N  N28  1  0.500  0.500  0.500  1.0
  N  N29  1  0.000  0.500  0.000  1.0
  N  N30  1  0.500  0.500  0.000  1.0
  N  N31  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by CsMoN2 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to two equivalent N(3), four equivalent N(1), and six equivalent N(2) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent N(1), four equivalent N(3), and six equivalent N(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form corner-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 corner-sharing MoN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to two equivalent Cs(2), four equivalent Cs(1), and two equivalent Mo(2) atoms. In the second N site, N(2) is bonded in a linear geometry to three equivalent Cs(1), three equivalent Cs(2), one Mo(1), and one Mo(2) atom. In the third N site, N(3) is bonded in a linear geometry to two equivalent Cs(1), four equivalent Cs(2), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_CsMoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   8.770
_cell_length_c   12.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.015
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.750  0.126  0.000  1.0
  Cs  Cs1  1  0.250  0.874  0.500  1.0
  Cs  Cs2  1  0.250  0.874  0.000  1.0
  Cs  Cs3  1  0.750  0.126  0.500  1.0
  Cs  Cs4  1  0.714  0.375  0.250  1.0
  Cs  Cs5  1  0.214  0.625  0.250  1.0
  Cs  Cs6  1  0.286  0.625  0.750  1.0
  Cs  Cs7  1  0.786  0.375  0.750  1.0
  Mo  Mo8  1  0.250  0.374  0.000  1.0
  Mo  Mo9  1  0.750  0.626  0.500  1.0
  Mo  Mo10  1  0.750  0.626  0.000  1.0
  Mo  Mo11  1  0.250  0.374  0.500  1.0
  Mo  Mo12  1  0.228  0.124  0.250  1.0
  Mo  Mo13  1  0.728  0.876  0.250  1.0
  Mo  Mo14  1  0.772  0.876  0.750  1.0
  Mo  Mo15  1  0.272  0.124  0.750  1.0
  N  N16  1  0.962  0.016  0.250  1.0
  N  N17  1  0.462  0.984  0.250  1.0
  N  N18  1  0.038  0.984  0.750  1.0
  N  N19  1  0.538  0.016  0.750  1.0
  N  N20  1  0.247  0.249  0.375  1.0
  N  N21  1  0.747  0.751  0.125  1.0
  N  N22  1  0.753  0.751  0.875  1.0
  N  N23  1  0.253  0.249  0.625  1.0
  N  N24  1  0.753  0.751  0.625  1.0
  N  N25  1  0.253  0.249  0.875  1.0
  N  N26  1  0.247  0.249  0.125  1.0
  N  N27  1  0.747  0.751  0.375  1.0
  N  N28  1  0.500  0.500  0.500  1.0
  N  N29  1  0.000  0.500  0.000  1.0
  N  N30  1  0.500  0.500  0.000  1.0
  N  N31  1  0.000  0.500  0.500  1.0
[/CIF]
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