The material described by Mg4MnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Mg site, Mg(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(4)N5 square pyramids, corners with three equivalent Mn(1)N4 tetrahedra, edges with two equivalent Mg(3)N5 square pyramids, edges with three equivalent Mg(4)N5 square pyramids, and  an edgeedge with one Mn(1)N4 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(3)N5 square pyramids,  a cornercorner with one Mn(1)N4 tetrahedra, edges with two equivalent Mg(4)N5 square pyramids, edges with three equivalent Mg(3)N5 square pyramids, and edges with two equivalent Mn(1)N4 tetrahedra. Mn(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form MnN4 tetrahedra that share  a cornercorner with one Mg(4)N5 square pyramid, corners with three equivalent Mg(3)N5 square pyramids,  an edgeedge with one Mg(3)N5 square pyramid, and edges with two equivalent Mg(4)N5 square pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Mn(1) atom to form NMg5Mn octahedra that share corners with two equivalent N(3)Mg5Mn octahedra, corners with two equivalent N(4)Mg5Mn octahedra, corners with two equivalent N(2)Mg3Mn trigonal pyramids, edges with two equivalent N(1)Mg5Mn octahedra, edges with two equivalent N(3)Mg5Mn octahedra, and edges with four equivalent N(4)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the second N site, N(2) is bonded to one Mg(1), two equivalent Mg(2), and one Mn(1) atom to form distorted NMg3Mn trigonal pyramids that share corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(4)Mg5Mn octahedra, corners with six equivalent N(3)Mg5Mn octahedra, and  an edgeedge with one N(2)Mg3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-69°. In the third N site, N(3) is bonded to one Mg(1), one Mg(3), one Mg(4), two equivalent Mg(2), and one Mn(1) atom to form NMg5Mn octahedra that share corners with two equivalent N(1)Mg5Mn octahedra, corners with six equivalent N(2)Mg3Mn trigonal pyramids,  an edgeedge with one N(3)Mg5Mn octahedra, edges with two equivalent N(1)Mg5Mn octahedra, and edges with three equivalent N(4)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fourth N site, N(4) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Mn(1) atom to form NMg5Mn octahedra that share corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(2)Mg3Mn trigonal pyramids, edges with two equivalent N(4)Mg5Mn octahedra, edges with three equivalent N(3)Mg5Mn octahedra, and edges with four equivalent N(1)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 12-16°. is represented by the CIF file [CIF]
data_Mg4MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.387
_cell_length_b   5.409
_cell_length_c   8.295
_cell_angle_alpha   69.141
_cell_angle_beta   81.012
_cell_angle_gamma   69.216
_symmetry_Int_Tables_number   1
_cell_volume   211.018
_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
  Mg  Mg0  1  0.733  0.626  0.200  1.0
  Mg  Mg1  1  0.267  0.374  0.800  1.0
  Mg  Mg2  1  0.748  0.249  0.998  1.0
  Mg  Mg3  1  0.252  0.751  0.002  1.0
  Mg  Mg4  1  0.736  0.475  0.580  1.0
  Mg  Mg5  1  0.264  0.525  0.420  1.0
  Mg  Mg6  1  0.256  0.939  0.590  1.0
  Mg  Mg7  1  0.744  0.061  0.410  1.0
  Mn  Mn8  1  0.723  0.838  0.769  1.0
  Mn  Mn9  1  0.277  0.162  0.231  1.0
  N  N10  1  0.989  0.694  0.613  1.0
  N  N11  1  0.011  0.306  0.387  1.0
  N  N12  1  0.844  0.859  0.955  1.0
  N  N13  1  0.156  0.141  0.045  1.0
  N  N14  1  0.507  0.608  0.802  1.0
  N  N15  1  0.493  0.392  0.198  1.0
  N  N16  1  0.497  0.819  0.377  1.0
  N  N17  1  0.503  0.181  0.623  1.0
[/CIF]
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The material described by Mg4MnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Mg site, Mg(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(4)N5 square pyramids, corners with three equivalent Mn(1)N4 tetrahedra, edges with two equivalent Mg(3)N5 square pyramids, edges with three equivalent Mg(4)N5 square pyramids, and  an edgeedge with one Mn(1)N4 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(3)N5 square pyramids,  a cornercorner with one Mn(1)N4 tetrahedra, edges with two equivalent Mg(4)N5 square pyramids, edges with three equivalent Mg(3)N5 square pyramids, and edges with two equivalent Mn(1)N4 tetrahedra. Mn(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form MnN4 tetrahedra that share  a cornercorner with one Mg(4)N5 square pyramid, corners with three equivalent Mg(3)N5 square pyramids,  an edgeedge with one Mg(3)N5 square pyramid, and edges with two equivalent Mg(4)N5 square pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Mn(1) atom to form NMg5Mn octahedra that share corners with two equivalent N(3)Mg5Mn octahedra, corners with two equivalent N(4)Mg5Mn octahedra, corners with two equivalent N(2)Mg3Mn trigonal pyramids, edges with two equivalent N(1)Mg5Mn octahedra, edges with two equivalent N(3)Mg5Mn octahedra, and edges with four equivalent N(4)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the second N site, N(2) is bonded to one Mg(1), two equivalent Mg(2), and one Mn(1) atom to form distorted NMg3Mn trigonal pyramids that share corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(4)Mg5Mn octahedra, corners with six equivalent N(3)Mg5Mn octahedra, and  an edgeedge with one N(2)Mg3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-69°. In the third N site, N(3) is bonded to one Mg(1), one Mg(3), one Mg(4), two equivalent Mg(2), and one Mn(1) atom to form NMg5Mn octahedra that share corners with two equivalent N(1)Mg5Mn octahedra, corners with six equivalent N(2)Mg3Mn trigonal pyramids,  an edgeedge with one N(3)Mg5Mn octahedra, edges with two equivalent N(1)Mg5Mn octahedra, and edges with three equivalent N(4)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fourth N site, N(4) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Mn(1) atom to form NMg5Mn octahedra that share corners with two equivalent N(1)Mg5Mn octahedra, corners with two equivalent N(2)Mg3Mn trigonal pyramids, edges with two equivalent N(4)Mg5Mn octahedra, edges with three equivalent N(3)Mg5Mn octahedra, and edges with four equivalent N(1)Mg5Mn octahedra. The corner-sharing octahedral tilt angles range from 12-16°. is represented by the CIF file [CIF]
data_Mg4MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.387
_cell_length_b   5.409
_cell_length_c   8.295
_cell_angle_alpha   69.141
_cell_angle_beta   81.012
_cell_angle_gamma   69.216
_symmetry_Int_Tables_number   1
_cell_volume   211.018
_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
  Mg  Mg0  1  0.733  0.626  0.200  1.0
  Mg  Mg1  1  0.267  0.374  0.800  1.0
  Mg  Mg2  1  0.748  0.249  0.998  1.0
  Mg  Mg3  1  0.252  0.751  0.002  1.0
  Mg  Mg4  1  0.736  0.475  0.580  1.0
  Mg  Mg5  1  0.264  0.525  0.420  1.0
  Mg  Mg6  1  0.256  0.939  0.590  1.0
  Mg  Mg7  1  0.744  0.061  0.410  1.0
  Mn  Mn8  1  0.723  0.838  0.769  1.0
  Mn  Mn9  1  0.277  0.162  0.231  1.0
  N  N10  1  0.989  0.694  0.613  1.0
  N  N11  1  0.011  0.306  0.387  1.0
  N  N12  1  0.844  0.859  0.955  1.0
  N  N13  1  0.156  0.141  0.045  1.0
  N  N14  1  0.507  0.608  0.802  1.0
  N  N15  1  0.493  0.392  0.198  1.0
  N  N16  1  0.497  0.819  0.377  1.0
  N  N17  1  0.503  0.181  0.623  1.0
[/CIF]
.