The crystal structure described by Ca7(MnN3)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 tetrahedra. Mn(1) is bonded in a distorted trigonal non-coplanar 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 in a 5-coordinate geometry to one Ca(2), three equivalent Ca(3), and one Mn(1) atom. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Mn(1) atom to form a mixture of corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ca7(MnN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.802
_cell_length_b   11.419
_cell_length_c   5.786
_cell_angle_alpha   90.000
_cell_angle_beta   88.445
_cell_angle_gamma   32.929
_symmetry_Int_Tables_number   1
_cell_volume   244.030
_cell_formula_units_Z   1
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  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.350  0.500  1.0
  Ca  Ca2  1  0.000  0.650  0.500  1.0
  Ca  Ca3  1  0.708  0.991  0.819  1.0
  Ca  Ca4  1  0.708  0.300  0.819  1.0
  Ca  Ca5  1  0.292  0.009  0.181  1.0
  Ca  Ca6  1  0.292  0.700  0.181  1.0
  Mn  Mn7  1  0.371  0.814  0.634  1.0
  Mn  Mn8  1  0.629  0.186  0.366  1.0
  N  N9  1  0.402  0.956  0.755  1.0
  N  N10  1  0.402  0.642  0.755  1.0
  N  N11  1  0.598  0.044  0.245  1.0
  N  N12  1  0.598  0.358  0.245  1.0
  N  N13  1  0.640  0.680  0.337  1.0
  N  N14  1  0.360  0.320  0.663  1.0
[/CIF]
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The crystal structure described by Ca7(MnN3)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 tetrahedra. Mn(1) is bonded in a distorted trigonal non-coplanar 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 in a 5-coordinate geometry to one Ca(2), three equivalent Ca(3), and one Mn(1) atom. In the second N site, N(2) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Mn(1) atom to form a mixture of corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ca7(MnN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.802
_cell_length_b   11.419
_cell_length_c   5.786
_cell_angle_alpha   90.000
_cell_angle_beta   88.445
_cell_angle_gamma   32.929
_symmetry_Int_Tables_number   1
_cell_volume   244.030
_cell_formula_units_Z   1
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  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.350  0.500  1.0
  Ca  Ca2  1  0.000  0.650  0.500  1.0
  Ca  Ca3  1  0.708  0.991  0.819  1.0
  Ca  Ca4  1  0.708  0.300  0.819  1.0
  Ca  Ca5  1  0.292  0.009  0.181  1.0
  Ca  Ca6  1  0.292  0.700  0.181  1.0
  Mn  Mn7  1  0.371  0.814  0.634  1.0
  Mn  Mn8  1  0.629  0.186  0.366  1.0
  N  N9  1  0.402  0.956  0.755  1.0
  N  N10  1  0.402  0.642  0.755  1.0
  N  N11  1  0.598  0.044  0.245  1.0
  N  N12  1  0.598  0.358  0.245  1.0
  N  N13  1  0.640  0.680  0.337  1.0
  N  N14  1  0.360  0.320  0.663  1.0
[/CIF]
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