The material described by MoZn2N3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form MoN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with four equivalent Zn(1)N4 tetrahedra, and corners with six equivalent Zn(2)N4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted MoN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with four equivalent Zn(2)N4 tetrahedra, and corners with six equivalent Zn(1)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with three equivalent Mo(2)N4 tetrahedra, corners with three equivalent Zn(1)N4 tetrahedra, and corners with four equivalent Zn(2)N4 tetrahedra. In the second Zn site, Zn(2) is bonded to one N(2), one N(4), and two equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with three equivalent Mo(1)N4 tetrahedra, corners with three equivalent Zn(2)N4 tetrahedra, and corners with four equivalent Zn(1)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mo(1), one Zn(1), and two equivalent Zn(2) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(1)Zn3Mo tetrahedra, and corners with four equivalent N(2)Zn3Mo tetrahedra. In the second N site, N(2) is bonded to one Mo(2), one Zn(2), and two equivalent Zn(1) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(2)Zn3Mo tetrahedra, and corners with four equivalent N(1)Zn3Mo tetrahedra. In the third N site, N(3) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(1) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with four equivalent N(1)Zn3Mo tetrahedra, and corners with six equivalent N(2)Zn3Mo tetrahedra. In the fourth N site, N(4) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(2) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with four equivalent N(2)Zn3Mo tetrahedra, and corners with six equivalent N(1)Zn3Mo tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.743
_cell_length_c   5.272
_cell_angle_alpha   92.304
_cell_angle_beta   92.304
_cell_angle_gamma   120.005
_symmetry_Int_Tables_number   1
_cell_volume   150.103
_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
  Zn  Zn0  1  0.507  0.172  0.523  1.0
  Zn  Zn1  1  0.172  0.507  0.523  1.0
  Zn  Zn2  1  0.494  0.819  0.038  1.0
  Zn  Zn3  1  0.819  0.494  0.038  1.0
  Mo  Mo4  1  0.154  0.154  0.019  1.0
  Mo  Mo5  1  0.830  0.830  0.577  1.0
  N  N6  1  0.470  0.153  0.131  1.0
  N  N7  1  0.153  0.470  0.131  1.0
  N  N8  1  0.521  0.847  0.645  1.0
  N  N9  1  0.847  0.521  0.645  1.0
  N  N10  1  0.179  0.179  0.648  1.0
  N  N11  1  0.853  0.853  0.194  1.0
[/CIF]
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The material described by MoZn2N3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form MoN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with four equivalent Zn(1)N4 tetrahedra, and corners with six equivalent Zn(2)N4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted MoN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with four equivalent Zn(2)N4 tetrahedra, and corners with six equivalent Zn(1)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with three equivalent Mo(2)N4 tetrahedra, corners with three equivalent Zn(1)N4 tetrahedra, and corners with four equivalent Zn(2)N4 tetrahedra. In the second Zn site, Zn(2) is bonded to one N(2), one N(4), and two equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with three equivalent Mo(1)N4 tetrahedra, corners with three equivalent Zn(2)N4 tetrahedra, and corners with four equivalent Zn(1)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mo(1), one Zn(1), and two equivalent Zn(2) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(1)Zn3Mo tetrahedra, and corners with four equivalent N(2)Zn3Mo tetrahedra. In the second N site, N(2) is bonded to one Mo(2), one Zn(2), and two equivalent Zn(1) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(2)Zn3Mo tetrahedra, and corners with four equivalent N(1)Zn3Mo tetrahedra. In the third N site, N(3) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(1) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with four equivalent N(1)Zn3Mo tetrahedra, and corners with six equivalent N(2)Zn3Mo tetrahedra. In the fourth N site, N(4) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(2) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with four equivalent N(2)Zn3Mo tetrahedra, and corners with six equivalent N(1)Zn3Mo tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.743
_cell_length_c   5.272
_cell_angle_alpha   92.304
_cell_angle_beta   92.304
_cell_angle_gamma   120.005
_symmetry_Int_Tables_number   1
_cell_volume   150.103
_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
  Zn  Zn0  1  0.507  0.172  0.523  1.0
  Zn  Zn1  1  0.172  0.507  0.523  1.0
  Zn  Zn2  1  0.494  0.819  0.038  1.0
  Zn  Zn3  1  0.819  0.494  0.038  1.0
  Mo  Mo4  1  0.154  0.154  0.019  1.0
  Mo  Mo5  1  0.830  0.830  0.577  1.0
  N  N6  1  0.470  0.153  0.131  1.0
  N  N7  1  0.153  0.470  0.131  1.0
  N  N8  1  0.521  0.847  0.645  1.0
  N  N9  1  0.847  0.521  0.645  1.0
  N  N10  1  0.179  0.179  0.648  1.0
  N  N11  1  0.853  0.853  0.194  1.0
[/CIF]
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