The material described by Ca3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing MnN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NCa4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Mn(1), and one Mn(3) atom. is represented by the CIF file [CIF]
data_Ca3Mn3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.691
_cell_length_b   6.783
_cell_length_c   8.353
_cell_angle_alpha   107.390
_cell_angle_beta   106.144
_cell_angle_gamma   93.836
_symmetry_Int_Tables_number   1
_cell_volume   291.581
_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  0.808  0.409  0.601  1.0
  Ca  Ca1  1  0.192  0.591  0.399  1.0
  Ca  Ca2  1  0.660  0.871  0.877  1.0
  Ca  Ca3  1  0.340  0.129  0.123  1.0
  Ca  Ca4  1  0.646  0.672  0.198  1.0
  Ca  Ca5  1  0.354  0.328  0.802  1.0
  Mn  Mn6  1  0.904  0.322  0.967  1.0
  Mn  Mn7  1  0.096  0.678  0.033  1.0
  Mn  Mn8  1  0.691  0.954  0.566  1.0
  Mn  Mn9  1  0.309  0.046  0.434  1.0
  Mn  Mn10  1  0.108  0.869  0.715  1.0
  Mn  Mn11  1  0.892  0.131  0.285  1.0
  N  N12  1  0.940  0.117  0.784  1.0
  N  N13  1  0.060  0.883  0.216  1.0
  N  N14  1  0.816  0.702  0.506  1.0
  N  N15  1  0.184  0.298  0.494  1.0
  N  N16  1  0.768  0.534  0.897  1.0
  N  N17  1  0.232  0.466  0.103  1.0
  N  N18  1  0.390  0.944  0.625  1.0
  N  N19  1  0.610  0.056  0.375  1.0
  N  N20  1  0.270  0.770  0.916  1.0
  N  N21  1  0.730  0.230  0.084  1.0
[/CIF]
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The material described by Ca3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing MnN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NCa4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Mn(1), and one Mn(3) atom. is represented by the CIF file [CIF]
data_Ca3Mn3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.691
_cell_length_b   6.783
_cell_length_c   8.353
_cell_angle_alpha   107.390
_cell_angle_beta   106.144
_cell_angle_gamma   93.836
_symmetry_Int_Tables_number   1
_cell_volume   291.581
_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  0.808  0.409  0.601  1.0
  Ca  Ca1  1  0.192  0.591  0.399  1.0
  Ca  Ca2  1  0.660  0.871  0.877  1.0
  Ca  Ca3  1  0.340  0.129  0.123  1.0
  Ca  Ca4  1  0.646  0.672  0.198  1.0
  Ca  Ca5  1  0.354  0.328  0.802  1.0
  Mn  Mn6  1  0.904  0.322  0.967  1.0
  Mn  Mn7  1  0.096  0.678  0.033  1.0
  Mn  Mn8  1  0.691  0.954  0.566  1.0
  Mn  Mn9  1  0.309  0.046  0.434  1.0
  Mn  Mn10  1  0.108  0.869  0.715  1.0
  Mn  Mn11  1  0.892  0.131  0.285  1.0
  N  N12  1  0.940  0.117  0.784  1.0
  N  N13  1  0.060  0.883  0.216  1.0
  N  N14  1  0.816  0.702  0.506  1.0
  N  N15  1  0.184  0.298  0.494  1.0
  N  N16  1  0.768  0.534  0.897  1.0
  N  N17  1  0.232  0.466  0.103  1.0
  N  N18  1  0.390  0.944  0.625  1.0
  N  N19  1  0.610  0.056  0.375  1.0
  N  N20  1  0.270  0.770  0.916  1.0
  N  N21  1  0.730  0.230  0.084  1.0
[/CIF]
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