The material structure described by Ca8Mn3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(3), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(4), three equivalent Ca(2), and one Mn(2) atom. In the third N site, N(3) is bonded to one Ca(2), one Ca(3), three equivalent Ca(4), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca8Mn3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.251
_cell_length_b   5.001
_cell_length_c   7.150
_cell_angle_alpha   90.000
_cell_angle_beta   74.638
_cell_angle_gamma   74.318
_symmetry_Int_Tables_number   1
_cell_volume   306.167
_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  0.056  0.972  0.740  1.0
  Ca  Ca1  1  0.944  0.028  0.260  1.0
  Ca  Ca2  1  0.666  0.667  0.473  1.0
  Ca  Ca3  1  0.334  0.333  0.527  1.0
  Ca  Ca4  1  0.804  0.598  0.958  1.0
  Ca  Ca5  1  0.196  0.402  0.042  1.0
  Ca  Ca6  1  0.398  0.801  0.195  1.0
  Ca  Ca7  1  0.602  0.199  0.805  1.0
  Mn  Mn8  1  0.000  0.500  0.500  1.0
  Mn  Mn9  1  0.373  0.813  0.795  1.0
  Mn  Mn10  1  0.627  0.187  0.205  1.0
  N  N11  1  0.204  0.898  0.997  1.0
  N  N12  1  0.796  0.102  0.003  1.0
  N  N13  1  0.352  0.824  0.561  1.0
  N  N14  1  0.648  0.176  0.439  1.0
  N  N15  1  0.561  0.719  0.829  1.0
  N  N16  1  0.439  0.281  0.171  1.0
  N  N17  1  0.947  0.526  0.284  1.0
  N  N18  1  0.053  0.474  0.716  1.0
[/CIF]
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The material structure described by Ca8Mn3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(3), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(4), three equivalent Ca(2), and one Mn(2) atom. In the third N site, N(3) is bonded to one Ca(2), one Ca(3), three equivalent Ca(4), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca8Mn3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.251
_cell_length_b   5.001
_cell_length_c   7.150
_cell_angle_alpha   90.000
_cell_angle_beta   74.638
_cell_angle_gamma   74.318
_symmetry_Int_Tables_number   1
_cell_volume   306.167
_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  0.056  0.972  0.740  1.0
  Ca  Ca1  1  0.944  0.028  0.260  1.0
  Ca  Ca2  1  0.666  0.667  0.473  1.0
  Ca  Ca3  1  0.334  0.333  0.527  1.0
  Ca  Ca4  1  0.804  0.598  0.958  1.0
  Ca  Ca5  1  0.196  0.402  0.042  1.0
  Ca  Ca6  1  0.398  0.801  0.195  1.0
  Ca  Ca7  1  0.602  0.199  0.805  1.0
  Mn  Mn8  1  0.000  0.500  0.500  1.0
  Mn  Mn9  1  0.373  0.813  0.795  1.0
  Mn  Mn10  1  0.627  0.187  0.205  1.0
  N  N11  1  0.204  0.898  0.997  1.0
  N  N12  1  0.796  0.102  0.003  1.0
  N  N13  1  0.352  0.824  0.561  1.0
  N  N14  1  0.648  0.176  0.439  1.0
  N  N15  1  0.561  0.719  0.829  1.0
  N  N16  1  0.439  0.281  0.171  1.0
  N  N17  1  0.947  0.526  0.284  1.0
  N  N18  1  0.053  0.474  0.716  1.0
[/CIF]
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