The material described by Ba2MoN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(2) is bonded to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Mo(1)N4 tetrahedra, edges with three equivalent Ba(2)N7 pentagonal bipyramids, and edges with four equivalent Mo(1)N4 tetrahedra. Mo(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form MoN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Mo(1)N4 tetrahedra, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms. In the third N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NBa5Mo octahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   11.881
_cell_length_c   13.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.003
_cell_angle_gamma   152.799
_symmetry_Int_Tables_number   1
_cell_volume   485.712
_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
  Ba  Ba0  1  0.500  0.062  0.865  1.0
  Ba  Ba1  1  0.500  0.562  0.635  1.0
  Ba  Ba2  1  0.500  0.938  0.135  1.0
  Ba  Ba3  1  0.500  0.438  0.365  1.0
  Ba  Ba4  1  0.501  0.859  0.586  1.0
  Ba  Ba5  1  0.499  0.358  0.914  1.0
  Ba  Ba6  1  0.499  0.141  0.414  1.0
  Ba  Ba7  1  0.501  0.642  0.086  1.0
  Mo  Mo8  1  0.501  0.241  0.662  1.0
  Mo  Mo9  1  0.499  0.740  0.838  1.0
  Mo  Mo10  1  0.499  0.759  0.338  1.0
  Mo  Mo11  1  0.501  0.260  0.162  1.0
  N  N12  1  0.000  0.519  0.750  1.0
  N  N13  1  0.000  0.481  0.250  1.0
  N  N14  1  0.505  0.092  0.625  1.0
  N  N15  1  0.495  0.587  0.875  1.0
  N  N16  1  0.495  0.908  0.375  1.0
  N  N17  1  0.505  0.413  0.125  1.0
  N  N18  1  0.498  0.159  0.052  1.0
  N  N19  1  0.502  0.661  0.448  1.0
  N  N20  1  0.502  0.841  0.948  1.0
  N  N21  1  0.498  0.339  0.552  1.0
  N  N22  1  0.000  0.017  0.750  1.0
  N  N23  1  0.000  0.983  0.250  1.0
[/CIF]
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The material described by Ba2MoN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(2) is bonded to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Mo(1)N4 tetrahedra, edges with three equivalent Ba(2)N7 pentagonal bipyramids, and edges with four equivalent Mo(1)N4 tetrahedra. Mo(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form MoN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Mo(1)N4 tetrahedra, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms. In the third N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NBa5Mo octahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   11.881
_cell_length_c   13.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.003
_cell_angle_gamma   152.799
_symmetry_Int_Tables_number   1
_cell_volume   485.712
_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
  Ba  Ba0  1  0.500  0.062  0.865  1.0
  Ba  Ba1  1  0.500  0.562  0.635  1.0
  Ba  Ba2  1  0.500  0.938  0.135  1.0
  Ba  Ba3  1  0.500  0.438  0.365  1.0
  Ba  Ba4  1  0.501  0.859  0.586  1.0
  Ba  Ba5  1  0.499  0.358  0.914  1.0
  Ba  Ba6  1  0.499  0.141  0.414  1.0
  Ba  Ba7  1  0.501  0.642  0.086  1.0
  Mo  Mo8  1  0.501  0.241  0.662  1.0
  Mo  Mo9  1  0.499  0.740  0.838  1.0
  Mo  Mo10  1  0.499  0.759  0.338  1.0
  Mo  Mo11  1  0.501  0.260  0.162  1.0
  N  N12  1  0.000  0.519  0.750  1.0
  N  N13  1  0.000  0.481  0.250  1.0
  N  N14  1  0.505  0.092  0.625  1.0
  N  N15  1  0.495  0.587  0.875  1.0
  N  N16  1  0.495  0.908  0.375  1.0
  N  N17  1  0.505  0.413  0.125  1.0
  N  N18  1  0.498  0.159  0.052  1.0
  N  N19  1  0.502  0.661  0.448  1.0
  N  N20  1  0.502  0.841  0.948  1.0
  N  N21  1  0.498  0.339  0.552  1.0
  N  N22  1  0.000  0.017  0.750  1.0
  N  N23  1  0.000  0.983  0.250  1.0
[/CIF]
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