The material described by Mn13Fe(SiO11)2 is Aluminum carbonitride-derived structured and crystallizes in the trigonal P-3m1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a body-centered cubic geometry to two equivalent O(3) and six equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Mn(3)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(5), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Mn(3)O5 trigonal bipyramids, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(4)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and edges with four equivalent Mn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mn(3)O5 trigonal bipyramids and edges with six equivalent Mn(2)O6 octahedra. Si(1) is bonded to one O(4) and three equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with six equivalent Mn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. There are five inequivalent O sites. In the first O site, O(5) is bonded to one Mn(1), one Mn(3), and two equivalent Mn(4) atoms to form distorted OMn4 tetrahedra that share  a cornercorner with one O(1)Mn3Fe tetrahedra,  a cornercorner with one O(3)Mn4 tetrahedra, corners with seven equivalent O(5)Mn4 tetrahedra,  an edgeedge with one O(3)Mn4 tetrahedra, and edges with two equivalent O(5)Mn4 tetrahedra. In the second O site, O(1) is bonded to one Mn(3), two equivalent Mn(2), and one Fe(1) atom to form distorted OMn3Fe tetrahedra that share  a cornercorner with one O(3)Mn4 tetrahedra,  a cornercorner with one O(5)Mn4 tetrahedra, corners with two equivalent O(4)Mn3Si tetrahedra, corners with seven equivalent O(1)Mn3Fe tetrahedra,  an edgeedge with one O(4)Mn3Si tetrahedra, and edges with two equivalent O(1)Mn3Fe tetrahedra. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Mn(4), two equivalent Mn(3), and one Si(1) atom. In the fourth O site, O(3) is bonded to one Mn(1) and three equivalent Mn(3) atoms to form OMn4 tetrahedra that share  a cornercorner with one O(3)Mn4 tetrahedra, corners with three equivalent O(1)Mn3Fe tetrahedra, corners with three equivalent O(5)Mn4 tetrahedra, and edges with three equivalent O(5)Mn4 tetrahedra. In the fifth O site, O(4) is bonded to three equivalent Mn(2) and one Si(1) atom to form distorted OMn3Si tetrahedra that share corners with three equivalent O(4)Mn3Si tetrahedra, corners with six equivalent O(1)Mn3Fe tetrahedra, and edges with three equivalent O(1)Mn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn13Fe(SiO11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.768
_cell_length_b   6.768
_cell_length_c   11.254
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   446.469
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.833  0.167  0.235  1.0
  Mn  Mn5  1  0.167  0.833  0.765  1.0
  Mn  Mn6  1  0.833  0.666  0.235  1.0
  Mn  Mn7  1  0.167  0.334  0.765  1.0
  Mn  Mn8  1  0.334  0.167  0.235  1.0
  Mn  Mn9  1  0.666  0.833  0.765  1.0
  Mn  Mn10  1  0.500  0.000  0.000  1.0
  Mn  Mn11  1  0.000  0.500  0.000  1.0
  Mn  Mn12  1  0.500  0.500  0.000  1.0
  Fe  Fe13  1  0.000  0.000  0.500  1.0
  Si  Si14  1  0.333  0.667  0.262  1.0
  Si  Si15  1  0.667  0.333  0.738  1.0
  O  O16  1  0.841  0.159  0.407  1.0
  O  O17  1  0.159  0.841  0.593  1.0
  O  O18  1  0.841  0.682  0.407  1.0
  O  O19  1  0.159  0.318  0.593  1.0
  O  O20  1  0.318  0.159  0.407  1.0
  O  O21  1  0.682  0.841  0.593  1.0
  O  O22  1  0.466  0.534  0.212  1.0
  O  O23  1  0.534  0.466  0.788  1.0
  O  O24  1  0.466  0.933  0.212  1.0
  O  O25  1  0.534  0.067  0.788  1.0
  O  O26  1  0.067  0.534  0.212  1.0
  O  O27  1  0.933  0.466  0.788  1.0
  O  O28  1  0.000  0.000  0.198  1.0
  O  O29  1  0.000  0.000  0.802  1.0
  O  O30  1  0.333  0.667  0.408  1.0
  O  O31  1  0.667  0.333  0.592  1.0
  O  O32  1  0.807  0.193  0.056  1.0
  O  O33  1  0.193  0.807  0.944  1.0
  O  O34  1  0.807  0.613  0.056  1.0
  O  O35  1  0.193  0.387  0.944  1.0
  O  O36  1  0.387  0.193  0.056  1.0
  O  O37  1  0.613  0.807  0.944  1.0
[/CIF]
.
The material described by Mn13Fe(SiO11)2 is Aluminum carbonitride-derived structured and crystallizes in the trigonal P-3m1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a body-centered cubic geometry to two equivalent O(3) and six equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Mn(3)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(5), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Mn(3)O5 trigonal bipyramids, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(4)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and edges with four equivalent Mn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mn(3)O5 trigonal bipyramids and edges with six equivalent Mn(2)O6 octahedra. Si(1) is bonded to one O(4) and three equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with six equivalent Mn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-62°. There are five inequivalent O sites. In the first O site, O(5) is bonded to one Mn(1), one Mn(3), and two equivalent Mn(4) atoms to form distorted OMn4 tetrahedra that share  a cornercorner with one O(1)Mn3Fe tetrahedra,  a cornercorner with one O(3)Mn4 tetrahedra, corners with seven equivalent O(5)Mn4 tetrahedra,  an edgeedge with one O(3)Mn4 tetrahedra, and edges with two equivalent O(5)Mn4 tetrahedra. In the second O site, O(1) is bonded to one Mn(3), two equivalent Mn(2), and one Fe(1) atom to form distorted OMn3Fe tetrahedra that share  a cornercorner with one O(3)Mn4 tetrahedra,  a cornercorner with one O(5)Mn4 tetrahedra, corners with two equivalent O(4)Mn3Si tetrahedra, corners with seven equivalent O(1)Mn3Fe tetrahedra,  an edgeedge with one O(4)Mn3Si tetrahedra, and edges with two equivalent O(1)Mn3Fe tetrahedra. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Mn(4), two equivalent Mn(3), and one Si(1) atom. In the fourth O site, O(3) is bonded to one Mn(1) and three equivalent Mn(3) atoms to form OMn4 tetrahedra that share  a cornercorner with one O(3)Mn4 tetrahedra, corners with three equivalent O(1)Mn3Fe tetrahedra, corners with three equivalent O(5)Mn4 tetrahedra, and edges with three equivalent O(5)Mn4 tetrahedra. In the fifth O site, O(4) is bonded to three equivalent Mn(2) and one Si(1) atom to form distorted OMn3Si tetrahedra that share corners with three equivalent O(4)Mn3Si tetrahedra, corners with six equivalent O(1)Mn3Fe tetrahedra, and edges with three equivalent O(1)Mn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn13Fe(SiO11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.768
_cell_length_b   6.768
_cell_length_c   11.254
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   446.469
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.833  0.167  0.235  1.0
  Mn  Mn5  1  0.167  0.833  0.765  1.0
  Mn  Mn6  1  0.833  0.666  0.235  1.0
  Mn  Mn7  1  0.167  0.334  0.765  1.0
  Mn  Mn8  1  0.334  0.167  0.235  1.0
  Mn  Mn9  1  0.666  0.833  0.765  1.0
  Mn  Mn10  1  0.500  0.000  0.000  1.0
  Mn  Mn11  1  0.000  0.500  0.000  1.0
  Mn  Mn12  1  0.500  0.500  0.000  1.0
  Fe  Fe13  1  0.000  0.000  0.500  1.0
  Si  Si14  1  0.333  0.667  0.262  1.0
  Si  Si15  1  0.667  0.333  0.738  1.0
  O  O16  1  0.841  0.159  0.407  1.0
  O  O17  1  0.159  0.841  0.593  1.0
  O  O18  1  0.841  0.682  0.407  1.0
  O  O19  1  0.159  0.318  0.593  1.0
  O  O20  1  0.318  0.159  0.407  1.0
  O  O21  1  0.682  0.841  0.593  1.0
  O  O22  1  0.466  0.534  0.212  1.0
  O  O23  1  0.534  0.466  0.788  1.0
  O  O24  1  0.466  0.933  0.212  1.0
  O  O25  1  0.534  0.067  0.788  1.0
  O  O26  1  0.067  0.534  0.212  1.0
  O  O27  1  0.933  0.466  0.788  1.0
  O  O28  1  0.000  0.000  0.198  1.0
  O  O29  1  0.000  0.000  0.802  1.0
  O  O30  1  0.333  0.667  0.408  1.0
  O  O31  1  0.667  0.333  0.592  1.0
  O  O32  1  0.807  0.193  0.056  1.0
  O  O33  1  0.193  0.807  0.944  1.0
  O  O34  1  0.807  0.613  0.056  1.0
  O  O35  1  0.193  0.387  0.944  1.0
  O  O36  1  0.387  0.193  0.056  1.0
  O  O37  1  0.613  0.807  0.944  1.0
[/CIF]
.