The material described by Mn3Al3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(3), and one N(5) atom. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form distorted MnN4 trigonal pyramids that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, and corners with four equivalent Al(1)N5 trigonal bipyramids. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(4), one N(5), and two equivalent N(3) atoms to form distorted AlN5 trigonal bipyramids that share  a cornercorner with one Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, corners with four equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted AlN4 tetrahedra that share corners with two equivalent Al(3)N4 tetrahedra,  a cornercorner with one Al(1)N5 trigonal bipyramid, corners with two equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra,  an edgeedge with one Al(3)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form AlN4 tetrahedra that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(1)N5 trigonal bipyramids, corners with three equivalent Mn(3)N4 trigonal pyramids, and  an edgeedge with one Al(2)N4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded to one Mn(3), two equivalent Mn(1), one Al(2), and one Al(3) atom to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and two equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Al(1), and one Al(3) atom. is represented by the CIF card [CIF]
data_Mn3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   6.238
_cell_length_c   8.122
_cell_angle_alpha   105.974
_cell_angle_beta   113.562
_cell_angle_gamma   99.919
_symmetry_Int_Tables_number   1
_cell_volume   236.732
_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
  Mn  Mn0  1  0.909  0.443  0.642  1.0
  Mn  Mn1  1  0.091  0.557  0.358  1.0
  Mn  Mn2  1  0.690  0.786  0.947  1.0
  Mn  Mn3  1  0.310  0.214  0.053  1.0
  Mn  Mn4  1  0.629  0.594  0.207  1.0
  Mn  Mn5  1  0.371  0.406  0.793  1.0
  Al  Al6  1  0.824  0.249  0.916  1.0
  Al  Al7  1  0.176  0.751  0.084  1.0
  Al  Al8  1  0.702  0.913  0.555  1.0
  Al  Al9  1  0.298  0.087  0.445  1.0
  Al  Al10  1  0.198  0.891  0.721  1.0
  Al  Al11  1  0.802  0.109  0.279  1.0
  N  N12  1  0.045  0.153  0.770  1.0
  N  N13  1  0.955  0.847  0.230  1.0
  N  N14  1  0.856  0.674  0.504  1.0
  N  N15  1  0.144  0.326  0.496  1.0
  N  N16  1  0.761  0.507  0.832  1.0
  N  N17  1  0.239  0.493  0.168  1.0
  N  N18  1  0.470  0.989  0.660  1.0
  N  N19  1  0.530  0.011  0.340  1.0
  N  N20  1  0.302  0.736  0.893  1.0
  N  N21  1  0.698  0.264  0.107  1.0
[/CIF]
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The material described by Mn3Al3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(3), and one N(5) atom. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form distorted MnN4 trigonal pyramids that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, and corners with four equivalent Al(1)N5 trigonal bipyramids. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(4), one N(5), and two equivalent N(3) atoms to form distorted AlN5 trigonal bipyramids that share  a cornercorner with one Al(2)N4 tetrahedra, corners with three equivalent Al(3)N4 tetrahedra, corners with four equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted AlN4 tetrahedra that share corners with two equivalent Al(3)N4 tetrahedra,  a cornercorner with one Al(1)N5 trigonal bipyramid, corners with two equivalent Mn(3)N4 trigonal pyramids,  an edgeedge with one Al(2)N4 tetrahedra,  an edgeedge with one Al(3)N4 tetrahedra, and  an edgeedge with one Al(1)N5 trigonal bipyramid. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form AlN4 tetrahedra that share corners with two equivalent Al(2)N4 tetrahedra, corners with three equivalent Al(1)N5 trigonal bipyramids, corners with three equivalent Mn(3)N4 trigonal pyramids, and  an edgeedge with one Al(2)N4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded to one Mn(3), two equivalent Mn(1), one Al(2), and one Al(3) atom to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and two equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing NMn3Al2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Al(1), and one Al(3) atom. is represented by the CIF card [CIF]
data_Mn3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   6.238
_cell_length_c   8.122
_cell_angle_alpha   105.974
_cell_angle_beta   113.562
_cell_angle_gamma   99.919
_symmetry_Int_Tables_number   1
_cell_volume   236.732
_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
  Mn  Mn0  1  0.909  0.443  0.642  1.0
  Mn  Mn1  1  0.091  0.557  0.358  1.0
  Mn  Mn2  1  0.690  0.786  0.947  1.0
  Mn  Mn3  1  0.310  0.214  0.053  1.0
  Mn  Mn4  1  0.629  0.594  0.207  1.0
  Mn  Mn5  1  0.371  0.406  0.793  1.0
  Al  Al6  1  0.824  0.249  0.916  1.0
  Al  Al7  1  0.176  0.751  0.084  1.0
  Al  Al8  1  0.702  0.913  0.555  1.0
  Al  Al9  1  0.298  0.087  0.445  1.0
  Al  Al10  1  0.198  0.891  0.721  1.0
  Al  Al11  1  0.802  0.109  0.279  1.0
  N  N12  1  0.045  0.153  0.770  1.0
  N  N13  1  0.955  0.847  0.230  1.0
  N  N14  1  0.856  0.674  0.504  1.0
  N  N15  1  0.144  0.326  0.496  1.0
  N  N16  1  0.761  0.507  0.832  1.0
  N  N17  1  0.239  0.493  0.168  1.0
  N  N18  1  0.470  0.989  0.660  1.0
  N  N19  1  0.530  0.011  0.340  1.0
  N  N20  1  0.302  0.736  0.893  1.0
  N  N21  1  0.698  0.264  0.107  1.0
[/CIF]
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