The structure described by Zr3Mn8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Mn(1), three equivalent Mn(3), six equivalent Mn(4), and three equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to three equivalent Zr(2), three equivalent Mn(2), three equivalent Mn(4), six equivalent Mn(3), and one Si(1) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1), three equivalent Mn(3), three equivalent Mn(4), and three equivalent Si(1) atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnZr6Mn6 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si cuboctahedra. In the third Mn site, Mn(3) is bonded to one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), four equivalent Mn(3), and two equivalent Si(1) atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with ten equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with two equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, and faces with eight equivalent Mn(3)Zr4Mn6Si2 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), four equivalent Mn(4), and one Si(1) atom to form MnZr5Mn6Si cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, corners with ten equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with two equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with eight equivalent Mn(4)Zr5Mn6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(4), and six equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Mn8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   4.853
_cell_length_c   8.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.156
_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
  Zr  Zr0  1  0.333  0.667  0.556  1.0
  Zr  Zr1  1  0.333  0.667  0.935  1.0
  Zr  Zr2  1  0.000  0.000  0.079  1.0
  Mn  Mn3  1  0.667  0.333  0.496  1.0
  Mn  Mn4  1  0.667  0.333  0.993  1.0
  Mn  Mn5  1  0.496  0.504  0.256  1.0
  Mn  Mn6  1  0.496  0.991  0.256  1.0
  Mn  Mn7  1  0.009  0.504  0.256  1.0
  Mn  Mn8  1  0.841  0.159  0.745  1.0
  Mn  Mn9  1  0.841  0.682  0.745  1.0
  Mn  Mn10  1  0.318  0.159  0.745  1.0
  Si  Si11  1  0.000  0.000  0.436  1.0
[/CIF]
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The structure described by Zr3Mn8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Mn(1), three equivalent Mn(3), six equivalent Mn(4), and three equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(3), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(4) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to three equivalent Zr(2), three equivalent Mn(2), three equivalent Mn(4), six equivalent Mn(3), and one Si(1) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1), three equivalent Mn(3), three equivalent Mn(4), and three equivalent Si(1) atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Zr(2), three equivalent Zr(3), three equivalent Mn(3), and three equivalent Mn(4) atoms to form MnZr6Mn6 cuboctahedra that share corners with six equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with six equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with six equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with nine equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with nine equivalent Mn(4)Zr5Mn6Si cuboctahedra. In the third Mn site, Mn(3) is bonded to one Zr(1), one Zr(2), two equivalent Zr(3), one Mn(1), one Mn(2), four equivalent Mn(3), and two equivalent Si(1) atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, corners with ten equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with two equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, and faces with eight equivalent Mn(3)Zr4Mn6Si2 cuboctahedra. In the fourth Mn site, Mn(4) is bonded to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Mn(1), one Mn(2), four equivalent Mn(4), and one Si(1) atom to form MnZr5Mn6Si cuboctahedra that share corners with two equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, corners with two equivalent Mn(2)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(4)Zr5Mn6Si cuboctahedra, corners with ten equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, edges with two equivalent Mn(4)Zr5Mn6Si cuboctahedra, edges with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, faces with three equivalent Mn(1)Zr3Mn6Si3 cuboctahedra, faces with three equivalent Mn(2)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(3)Zr4Mn6Si2 cuboctahedra, and faces with eight equivalent Mn(4)Zr5Mn6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Mn(1), three equivalent Mn(4), and six equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Mn8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   4.853
_cell_length_c   8.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.156
_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
  Zr  Zr0  1  0.333  0.667  0.556  1.0
  Zr  Zr1  1  0.333  0.667  0.935  1.0
  Zr  Zr2  1  0.000  0.000  0.079  1.0
  Mn  Mn3  1  0.667  0.333  0.496  1.0
  Mn  Mn4  1  0.667  0.333  0.993  1.0
  Mn  Mn5  1  0.496  0.504  0.256  1.0
  Mn  Mn6  1  0.496  0.991  0.256  1.0
  Mn  Mn7  1  0.009  0.504  0.256  1.0
  Mn  Mn8  1  0.841  0.159  0.745  1.0
  Mn  Mn9  1  0.841  0.682  0.745  1.0
  Mn  Mn10  1  0.318  0.159  0.745  1.0
  Si  Si11  1  0.000  0.000  0.436  1.0
[/CIF]
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