The material described by Sr3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) 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 corner and edge-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 corner and edge-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 corner and edge-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 Sr(1), one Sr(2), one Sr(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 Sr(3), two equivalent Sr(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NSr4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Sr(1), three equivalent Sr(2), one Mn(1), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Sr3Mn3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   7.083
_cell_length_c   8.572
_cell_angle_alpha   107.879
_cell_angle_beta   102.824
_cell_angle_gamma   95.130
_symmetry_Int_Tables_number   1
_cell_volume   313.024
_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
  Sr  Sr0  1  0.821  0.418  0.615  1.0
  Sr  Sr1  1  0.179  0.582  0.385  1.0
  Sr  Sr2  1  0.659  0.868  0.880  1.0
  Sr  Sr3  1  0.341  0.132  0.120  1.0
  Sr  Sr4  1  0.653  0.677  0.208  1.0
  Sr  Sr5  1  0.347  0.323  0.792  1.0
  Mn  Mn6  1  0.912  0.322  0.976  1.0
  Mn  Mn7  1  0.088  0.678  0.024  1.0
  Mn  Mn8  1  0.686  0.959  0.572  1.0
  Mn  Mn9  1  0.314  0.041  0.428  1.0
  Mn  Mn10  1  0.093  0.891  0.701  1.0
  Mn  Mn11  1  0.907  0.109  0.299  1.0
  N  N12  1  0.923  0.122  0.777  1.0
  N  N13  1  0.077  0.878  0.223  1.0
  N  N14  1  0.823  0.729  0.524  1.0
  N  N15  1  0.177  0.271  0.476  1.0
  N  N16  1  0.764  0.534  0.923  1.0
  N  N17  1  0.236  0.466  0.077  1.0
  N  N18  1  0.366  0.941  0.614  1.0
  N  N19  1  0.634  0.059  0.386  1.0
  N  N20  1  0.164  0.778  0.868  1.0
  N  N21  1  0.836  0.222  0.132  1.0
[/CIF]
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The material described by Sr3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) 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 corner and edge-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 corner and edge-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 corner and edge-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 Sr(1), one Sr(2), one Sr(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 Sr(3), two equivalent Sr(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NSr4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Sr(1), three equivalent Sr(2), one Mn(1), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Sr3Mn3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   7.083
_cell_length_c   8.572
_cell_angle_alpha   107.879
_cell_angle_beta   102.824
_cell_angle_gamma   95.130
_symmetry_Int_Tables_number   1
_cell_volume   313.024
_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
  Sr  Sr0  1  0.821  0.418  0.615  1.0
  Sr  Sr1  1  0.179  0.582  0.385  1.0
  Sr  Sr2  1  0.659  0.868  0.880  1.0
  Sr  Sr3  1  0.341  0.132  0.120  1.0
  Sr  Sr4  1  0.653  0.677  0.208  1.0
  Sr  Sr5  1  0.347  0.323  0.792  1.0
  Mn  Mn6  1  0.912  0.322  0.976  1.0
  Mn  Mn7  1  0.088  0.678  0.024  1.0
  Mn  Mn8  1  0.686  0.959  0.572  1.0
  Mn  Mn9  1  0.314  0.041  0.428  1.0
  Mn  Mn10  1  0.093  0.891  0.701  1.0
  Mn  Mn11  1  0.907  0.109  0.299  1.0
  N  N12  1  0.923  0.122  0.777  1.0
  N  N13  1  0.077  0.878  0.223  1.0
  N  N14  1  0.823  0.729  0.524  1.0
  N  N15  1  0.177  0.271  0.476  1.0
  N  N16  1  0.764  0.534  0.923  1.0
  N  N17  1  0.236  0.466  0.077  1.0
  N  N18  1  0.366  0.941  0.614  1.0
  N  N19  1  0.634  0.059  0.386  1.0
  N  N20  1  0.164  0.778  0.868  1.0
  N  N21  1  0.836  0.222  0.132  1.0
[/CIF]
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