The material described by Ca3MoN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Mo(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and one Mo(1) atom. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NCa4Mo square pyramids. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NCa4Mo square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   7.522
_cell_length_c   5.067
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.725
_symmetry_Int_Tables_number   1
_cell_volume   247.856
_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  0.892  0.650  0.250  1.0
  Ca  Ca1  1  0.762  0.108  0.250  1.0
  Ca  Ca2  1  0.343  0.237  0.250  1.0
  Ca  Ca3  1  0.108  0.350  0.750  1.0
  Ca  Ca4  1  0.238  0.892  0.750  1.0
  Ca  Ca5  1  0.657  0.763  0.750  1.0
  Mo  Mo6  1  0.665  0.332  0.750  1.0
  Mo  Mo7  1  0.335  0.668  0.250  1.0
  N  N8  1  0.876  0.603  0.750  1.0
  N  N9  1  0.729  0.123  0.750  1.0
  N  N10  1  0.392  0.270  0.750  1.0
  N  N11  1  0.124  0.397  0.250  1.0
  N  N12  1  0.271  0.877  0.250  1.0
  N  N13  1  0.608  0.730  0.250  1.0
[/CIF]
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The material described by Ca3MoN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Mo(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and one Mo(1) atom. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NCa4Mo square pyramids. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing NCa4Mo square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   7.522
_cell_length_c   5.067
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.725
_symmetry_Int_Tables_number   1
_cell_volume   247.856
_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  0.892  0.650  0.250  1.0
  Ca  Ca1  1  0.762  0.108  0.250  1.0
  Ca  Ca2  1  0.343  0.237  0.250  1.0
  Ca  Ca3  1  0.108  0.350  0.750  1.0
  Ca  Ca4  1  0.238  0.892  0.750  1.0
  Ca  Ca5  1  0.657  0.763  0.750  1.0
  Mo  Mo6  1  0.665  0.332  0.750  1.0
  Mo  Mo7  1  0.335  0.668  0.250  1.0
  N  N8  1  0.876  0.603  0.750  1.0
  N  N9  1  0.729  0.123  0.750  1.0
  N  N10  1  0.392  0.270  0.750  1.0
  N  N11  1  0.124  0.397  0.250  1.0
  N  N12  1  0.271  0.877  0.250  1.0
  N  N13  1  0.608  0.730  0.250  1.0
[/CIF]
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