The material described by Mn2Si4N7 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms to form MnN6 octahedra that share corners with three equivalent Si(1)N4 tetrahedra, corners with three equivalent Si(3)N4 tetrahedra, and corners with six equivalent Si(2)N4 tetrahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(4), one N(5), and two equivalent N(3) atoms to form SiN4 tetrahedra that share corners with three equivalent Mn(1)N6 octahedra, corners with two equivalent Si(3)N4 tetrahedra, and corners with four equivalent Si(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Si site, Si(2) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form SiN4 tetrahedra that share corners with three equivalent Mn(1)N6 octahedra, corners with two equivalent Si(1)N4 tetrahedra, corners with two equivalent Si(2)N4 tetrahedra, and corners with two equivalent Si(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the third Si site, Si(3) is bonded to one N(4), one N(5), and two equivalent N(1) atoms to form SiN4 tetrahedra that share corners with three equivalent Mn(1)N6 octahedra, corners with two equivalent Si(1)N4 tetrahedra, and corners with four equivalent Si(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are five inequivalent N sites. In the first N site, N(5) is bonded to one Si(1), one Si(3), and two equivalent Si(2) atoms to form corner-sharing NSi4 tetrahedra. In the second N site, N(1) is bonded to one Mn(1), one Mn(2), one Si(2), and one Si(3) atom to form distorted NMn2Si2 trigonal pyramids that share corners with two equivalent N(5)Si4 tetrahedra,  a cornercorner with one N(1)Mn2Si2 trigonal pyramid, corners with five equivalent N(3)Mn2Si2 trigonal pyramids, and  an edgeedge with one N(1)Mn2Si2 trigonal pyramid. In the third N site, N(2) is bonded in a 5-coordinate geometry to one Mn(1), two equivalent Mn(2), and two equivalent Si(2) atoms. In the fourth N site, N(3) is bonded to one Mn(1), one Mn(2), one Si(1), and one Si(2) atom to form distorted NMn2Si2 trigonal pyramids that share corners with two equivalent N(5)Si4 tetrahedra,  a cornercorner with one N(3)Mn2Si2 trigonal pyramid, corners with five equivalent N(1)Mn2Si2 trigonal pyramids, and  an edgeedge with one N(3)Mn2Si2 trigonal pyramid. In the fifth N site, N(4) is bonded in a trigonal planar geometry to one Mn(1), one Si(1), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2Si4N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   5.808
_cell_length_c   9.443
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.738
_symmetry_Int_Tables_number   1
_cell_volume   279.876
_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  0.314  0.629  0.736  1.0
  Mn  Mn1  1  0.686  0.371  0.236  1.0
  Mn  Mn2  1  0.605  0.209  0.813  1.0
  Mn  Mn3  1  0.395  0.791  0.313  1.0
  Si  Si4  1  0.007  0.013  0.811  1.0
  Si  Si5  1  0.993  0.987  0.311  1.0
  Si  Si6  1  0.802  0.127  0.547  1.0
  Si  Si7  1  0.805  0.610  0.558  1.0
  Si  Si8  1  0.326  0.127  0.547  1.0
  Si  Si9  1  0.198  0.873  0.047  1.0
  Si  Si10  1  0.195  0.390  0.058  1.0
  Si  Si11  1  0.674  0.873  0.047  1.0
  N  N12  1  0.945  0.436  0.629  1.0
  N  N13  1  0.491  0.436  0.629  1.0
  N  N14  1  0.471  0.943  0.598  1.0
  N  N15  1  0.055  0.564  0.129  1.0
  N  N16  1  0.509  0.564  0.129  1.0
  N  N17  1  0.529  0.057  0.098  1.0
  N  N18  1  0.190  0.877  0.865  1.0
  N  N19  1  0.171  0.341  0.876  1.0
  N  N20  1  0.687  0.877  0.865  1.0
  N  N21  1  0.810  0.123  0.365  1.0
  N  N22  1  0.829  0.659  0.376  1.0
  N  N23  1  0.313  0.123  0.365  1.0
  N  N24  1  0.984  0.967  0.619  1.0
  N  N25  1  0.016  0.033  0.119  1.0
[/CIF]
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The material described by Mn2Si4N7 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms to form MnN6 octahedra that share corners with three equivalent Si(1)N4 tetrahedra, corners with three equivalent Si(3)N4 tetrahedra, and corners with six equivalent Si(2)N4 tetrahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(4), one N(5), and two equivalent N(3) atoms to form SiN4 tetrahedra that share corners with three equivalent Mn(1)N6 octahedra, corners with two equivalent Si(3)N4 tetrahedra, and corners with four equivalent Si(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Si site, Si(2) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form SiN4 tetrahedra that share corners with three equivalent Mn(1)N6 octahedra, corners with two equivalent Si(1)N4 tetrahedra, corners with two equivalent Si(2)N4 tetrahedra, and corners with two equivalent Si(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the third Si site, Si(3) is bonded to one N(4), one N(5), and two equivalent N(1) atoms to form SiN4 tetrahedra that share corners with three equivalent Mn(1)N6 octahedra, corners with two equivalent Si(1)N4 tetrahedra, and corners with four equivalent Si(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are five inequivalent N sites. In the first N site, N(5) is bonded to one Si(1), one Si(3), and two equivalent Si(2) atoms to form corner-sharing NSi4 tetrahedra. In the second N site, N(1) is bonded to one Mn(1), one Mn(2), one Si(2), and one Si(3) atom to form distorted NMn2Si2 trigonal pyramids that share corners with two equivalent N(5)Si4 tetrahedra,  a cornercorner with one N(1)Mn2Si2 trigonal pyramid, corners with five equivalent N(3)Mn2Si2 trigonal pyramids, and  an edgeedge with one N(1)Mn2Si2 trigonal pyramid. In the third N site, N(2) is bonded in a 5-coordinate geometry to one Mn(1), two equivalent Mn(2), and two equivalent Si(2) atoms. In the fourth N site, N(3) is bonded to one Mn(1), one Mn(2), one Si(1), and one Si(2) atom to form distorted NMn2Si2 trigonal pyramids that share corners with two equivalent N(5)Si4 tetrahedra,  a cornercorner with one N(3)Mn2Si2 trigonal pyramid, corners with five equivalent N(1)Mn2Si2 trigonal pyramids, and  an edgeedge with one N(3)Mn2Si2 trigonal pyramid. In the fifth N site, N(4) is bonded in a trigonal planar geometry to one Mn(1), one Si(1), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2Si4N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   5.808
_cell_length_c   9.443
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.738
_symmetry_Int_Tables_number   1
_cell_volume   279.876
_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  0.314  0.629  0.736  1.0
  Mn  Mn1  1  0.686  0.371  0.236  1.0
  Mn  Mn2  1  0.605  0.209  0.813  1.0
  Mn  Mn3  1  0.395  0.791  0.313  1.0
  Si  Si4  1  0.007  0.013  0.811  1.0
  Si  Si5  1  0.993  0.987  0.311  1.0
  Si  Si6  1  0.802  0.127  0.547  1.0
  Si  Si7  1  0.805  0.610  0.558  1.0
  Si  Si8  1  0.326  0.127  0.547  1.0
  Si  Si9  1  0.198  0.873  0.047  1.0
  Si  Si10  1  0.195  0.390  0.058  1.0
  Si  Si11  1  0.674  0.873  0.047  1.0
  N  N12  1  0.945  0.436  0.629  1.0
  N  N13  1  0.491  0.436  0.629  1.0
  N  N14  1  0.471  0.943  0.598  1.0
  N  N15  1  0.055  0.564  0.129  1.0
  N  N16  1  0.509  0.564  0.129  1.0
  N  N17  1  0.529  0.057  0.098  1.0
  N  N18  1  0.190  0.877  0.865  1.0
  N  N19  1  0.171  0.341  0.876  1.0
  N  N20  1  0.687  0.877  0.865  1.0
  N  N21  1  0.810  0.123  0.365  1.0
  N  N22  1  0.829  0.659  0.376  1.0
  N  N23  1  0.313  0.123  0.365  1.0
  N  N24  1  0.984  0.967  0.619  1.0
  N  N25  1  0.016  0.033  0.119  1.0
[/CIF]
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