The crystal structure described by Th2MnSi3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Mn(1), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms to form ThMn4Si8 cuboctahedra that share edges with four equivalent Th(1)Mn4Si8 cuboctahedra, edges with eight equivalent Th(2)Mn2Si10 cuboctahedra, faces with four equivalent Th(2)Mn2Si10 cuboctahedra, and faces with four equivalent Th(1)Mn4Si8 cuboctahedra. In the second Th site, Th(2) is bonded to two equivalent Mn(1), two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms to form ThMn2Si10 cuboctahedra that share edges with four equivalent Th(2)Mn2Si10 cuboctahedra, edges with eight equivalent Th(1)Mn4Si8 cuboctahedra, faces with four equivalent Th(2)Mn2Si10 cuboctahedra, and faces with four equivalent Th(1)Mn4Si8 cuboctahedra. Mn(1) is bonded in a distorted trigonal planar geometry to two equivalent Th(2), four equivalent Th(1), one Si(2), and two equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), two equivalent Mn(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to two equivalent Th(2), four equivalent Th(1), one Mn(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), one Si(1), and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th2MnSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.740
_cell_length_c   7.740
_cell_angle_alpha   150.011
_cell_angle_beta   148.060
_cell_angle_gamma   44.380
_symmetry_Int_Tables_number   1
_cell_volume   122.268
_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
  Th  Th0  1  0.752  0.252  0.500  1.0
  Th  Th1  1  0.002  0.002  0.000  1.0
  Mn  Mn2  1  0.163  0.663  0.500  1.0
  Si  Si3  1  0.587  0.587  0.000  1.0
  Si  Si4  1  0.327  0.827  0.500  1.0
  Si  Si5  1  0.419  0.419  0.000  1.0
[/CIF]
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The crystal structure described by Th2MnSi3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Mn(1), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms to form ThMn4Si8 cuboctahedra that share edges with four equivalent Th(1)Mn4Si8 cuboctahedra, edges with eight equivalent Th(2)Mn2Si10 cuboctahedra, faces with four equivalent Th(2)Mn2Si10 cuboctahedra, and faces with four equivalent Th(1)Mn4Si8 cuboctahedra. In the second Th site, Th(2) is bonded to two equivalent Mn(1), two equivalent Si(2), four equivalent Si(1), and four equivalent Si(3) atoms to form ThMn2Si10 cuboctahedra that share edges with four equivalent Th(2)Mn2Si10 cuboctahedra, edges with eight equivalent Th(1)Mn4Si8 cuboctahedra, faces with four equivalent Th(2)Mn2Si10 cuboctahedra, and faces with four equivalent Th(1)Mn4Si8 cuboctahedra. Mn(1) is bonded in a distorted trigonal planar geometry to two equivalent Th(2), four equivalent Th(1), one Si(2), and two equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), two equivalent Mn(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to two equivalent Th(2), four equivalent Th(1), one Mn(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Th(2), one Si(1), and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th2MnSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.740
_cell_length_c   7.740
_cell_angle_alpha   150.011
_cell_angle_beta   148.060
_cell_angle_gamma   44.380
_symmetry_Int_Tables_number   1
_cell_volume   122.268
_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
  Th  Th0  1  0.752  0.252  0.500  1.0
  Th  Th1  1  0.002  0.002  0.000  1.0
  Mn  Mn2  1  0.163  0.663  0.500  1.0
  Si  Si3  1  0.587  0.587  0.000  1.0
  Si  Si4  1  0.327  0.827  0.500  1.0
  Si  Si5  1  0.419  0.419  0.000  1.0
[/CIF]
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