The crystal structure described by Ca3MnN3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. Mn(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), four equivalent Ca(1), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles range from 8-50°. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Mn(1) atom to form a mixture of edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF file [CIF]
data_Ca3MnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.604
_cell_length_b   6.604
_cell_length_c   5.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.407
_symmetry_Int_Tables_number   1
_cell_volume   214.578
_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  0.671  0.904  0.750  1.0
  Ca  Ca1  1  0.392  0.608  0.250  1.0
  Ca  Ca2  1  0.904  0.671  0.250  1.0
  Ca  Ca3  1  0.608  0.392  0.750  1.0
  Ca  Ca4  1  0.329  0.096  0.250  1.0
  Ca  Ca5  1  0.096  0.329  0.750  1.0
  Mn  Mn6  1  0.801  0.199  0.250  1.0
  Mn  Mn7  1  0.199  0.801  0.750  1.0
  N  N8  1  0.682  0.934  0.250  1.0
  N  N9  1  0.374  0.626  0.750  1.0
  N  N10  1  0.626  0.374  0.250  1.0
  N  N11  1  0.934  0.682  0.750  1.0
  N  N12  1  0.318  0.066  0.750  1.0
  N  N13  1  0.066  0.318  0.250  1.0
[/CIF]
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The crystal structure described by Ca3MnN3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. Mn(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), four equivalent Ca(1), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles range from 8-50°. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Mn(1) atom to form a mixture of edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF file [CIF]
data_Ca3MnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.604
_cell_length_b   6.604
_cell_length_c   5.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.407
_symmetry_Int_Tables_number   1
_cell_volume   214.578
_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  0.671  0.904  0.750  1.0
  Ca  Ca1  1  0.392  0.608  0.250  1.0
  Ca  Ca2  1  0.904  0.671  0.250  1.0
  Ca  Ca3  1  0.608  0.392  0.750  1.0
  Ca  Ca4  1  0.329  0.096  0.250  1.0
  Ca  Ca5  1  0.096  0.329  0.750  1.0
  Mn  Mn6  1  0.801  0.199  0.250  1.0
  Mn  Mn7  1  0.199  0.801  0.750  1.0
  N  N8  1  0.682  0.934  0.250  1.0
  N  N9  1  0.374  0.626  0.750  1.0
  N  N10  1  0.626  0.374  0.250  1.0
  N  N11  1  0.934  0.682  0.750  1.0
  N  N12  1  0.318  0.066  0.750  1.0
  N  N13  1  0.066  0.318  0.250  1.0
[/CIF]
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