The material structure described by Ca3(MnN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted CaN6 octahedra that share corners with six equivalent Mn(2)N4 trigonal pyramids, edges with two equivalent Ca(2)N6 octahedra, and edges with three equivalent Mn(1)N4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share edges with three equivalent Ca(2)N6 octahedra and edges with two equivalent Mn(2)N4 trigonal pyramids. In the second Mn site, Mn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted MnN4 trigonal pyramids that share corners with six equivalent Ca(2)N6 octahedra and edges with two equivalent Mn(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-81°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Ca3(MnN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.641
_cell_length_b   9.621
_cell_length_c   9.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   491.648
_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
  Ca  Ca0  1  0.617  0.156  0.417  1.0
  Ca  Ca1  1  0.883  0.844  0.417  1.0
  Ca  Ca2  1  0.617  0.344  0.083  1.0
  Ca  Ca3  1  0.883  0.656  0.083  1.0
  Ca  Ca4  1  0.383  0.844  0.583  1.0
  Ca  Ca5  1  0.117  0.156  0.583  1.0
  Ca  Ca6  1  0.383  0.656  0.917  1.0
  Ca  Ca7  1  0.117  0.344  0.917  1.0
  Ca  Ca8  1  0.750  0.500  0.403  1.0
  Ca  Ca9  1  0.750  0.000  0.097  1.0
  Ca  Ca10  1  0.250  0.500  0.597  1.0
  Ca  Ca11  1  0.250  0.000  0.903  1.0
  Mn  Mn12  1  0.750  0.500  0.734  1.0
  Mn  Mn13  1  0.750  0.000  0.766  1.0
  Mn  Mn14  1  0.250  0.500  0.266  1.0
  Mn  Mn15  1  0.250  0.000  0.234  1.0
  Mn  Mn16  1  0.652  0.250  0.750  1.0
  Mn  Mn17  1  0.848  0.750  0.750  1.0
  Mn  Mn18  1  0.348  0.750  0.250  1.0
  Mn  Mn19  1  0.152  0.250  0.250  1.0
  N  N20  1  0.878  0.358  0.624  1.0
  N  N21  1  0.622  0.642  0.624  1.0
  N  N22  1  0.878  0.142  0.876  1.0
  N  N23  1  0.622  0.858  0.876  1.0
  N  N24  1  0.122  0.642  0.376  1.0
  N  N25  1  0.378  0.358  0.376  1.0
  N  N26  1  0.122  0.858  0.124  1.0
  N  N27  1  0.378  0.142  0.124  1.0
  N  N28  1  0.505  0.415  0.836  1.0
  N  N29  1  0.995  0.585  0.836  1.0
  N  N30  1  0.505  0.085  0.664  1.0
  N  N31  1  0.995  0.915  0.664  1.0
  N  N32  1  0.495  0.585  0.164  1.0
  N  N33  1  0.005  0.415  0.164  1.0
  N  N34  1  0.495  0.915  0.336  1.0
  N  N35  1  0.005  0.085  0.336  1.0
[/CIF]
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The material structure described by Ca3(MnN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted CaN6 octahedra that share corners with six equivalent Mn(2)N4 trigonal pyramids, edges with two equivalent Ca(2)N6 octahedra, and edges with three equivalent Mn(1)N4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share edges with three equivalent Ca(2)N6 octahedra and edges with two equivalent Mn(2)N4 trigonal pyramids. In the second Mn site, Mn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted MnN4 trigonal pyramids that share corners with six equivalent Ca(2)N6 octahedra and edges with two equivalent Mn(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-81°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Ca3(MnN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.641
_cell_length_b   9.621
_cell_length_c   9.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   491.648
_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
  Ca  Ca0  1  0.617  0.156  0.417  1.0
  Ca  Ca1  1  0.883  0.844  0.417  1.0
  Ca  Ca2  1  0.617  0.344  0.083  1.0
  Ca  Ca3  1  0.883  0.656  0.083  1.0
  Ca  Ca4  1  0.383  0.844  0.583  1.0
  Ca  Ca5  1  0.117  0.156  0.583  1.0
  Ca  Ca6  1  0.383  0.656  0.917  1.0
  Ca  Ca7  1  0.117  0.344  0.917  1.0
  Ca  Ca8  1  0.750  0.500  0.403  1.0
  Ca  Ca9  1  0.750  0.000  0.097  1.0
  Ca  Ca10  1  0.250  0.500  0.597  1.0
  Ca  Ca11  1  0.250  0.000  0.903  1.0
  Mn  Mn12  1  0.750  0.500  0.734  1.0
  Mn  Mn13  1  0.750  0.000  0.766  1.0
  Mn  Mn14  1  0.250  0.500  0.266  1.0
  Mn  Mn15  1  0.250  0.000  0.234  1.0
  Mn  Mn16  1  0.652  0.250  0.750  1.0
  Mn  Mn17  1  0.848  0.750  0.750  1.0
  Mn  Mn18  1  0.348  0.750  0.250  1.0
  Mn  Mn19  1  0.152  0.250  0.250  1.0
  N  N20  1  0.878  0.358  0.624  1.0
  N  N21  1  0.622  0.642  0.624  1.0
  N  N22  1  0.878  0.142  0.876  1.0
  N  N23  1  0.622  0.858  0.876  1.0
  N  N24  1  0.122  0.642  0.376  1.0
  N  N25  1  0.378  0.358  0.376  1.0
  N  N26  1  0.122  0.858  0.124  1.0
  N  N27  1  0.378  0.142  0.124  1.0
  N  N28  1  0.505  0.415  0.836  1.0
  N  N29  1  0.995  0.585  0.836  1.0
  N  N30  1  0.505  0.085  0.664  1.0
  N  N31  1  0.995  0.915  0.664  1.0
  N  N32  1  0.495  0.585  0.164  1.0
  N  N33  1  0.005  0.415  0.164  1.0
  N  N34  1  0.495  0.915  0.336  1.0
  N  N35  1  0.005  0.085  0.336  1.0
[/CIF]
.