The material structure described by Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(1), three equivalent Mg(2), one Si(1), one Si(3), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(3), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.724
_cell_length_b   5.560
_cell_length_c   7.830
_cell_angle_alpha   92.434
_cell_angle_beta   102.612
_cell_angle_gamma   114.579
_symmetry_Int_Tables_number   1
_cell_volume   180.454
_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  0.365  0.705  0.517  1.0
  Mg  Mg1  1  0.635  0.295  0.483  1.0
  Mg  Mg2  1  0.263  0.916  0.132  1.0
  Mg  Mg3  1  0.737  0.084  0.868  1.0
  Si  Si4  1  0.568  0.512  0.164  1.0
  Si  Si5  1  0.432  0.488  0.836  1.0
  Si  Si6  1  0.012  0.352  0.207  1.0
  Si  Si7  1  0.988  0.648  0.793  1.0
  Si  Si8  1  0.858  0.954  0.341  1.0
  Si  Si9  1  0.142  0.046  0.659  1.0
[/CIF]
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The material structure described by Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(1), three equivalent Mg(2), one Si(1), one Si(3), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(3), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), one Si(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.724
_cell_length_b   5.560
_cell_length_c   7.830
_cell_angle_alpha   92.434
_cell_angle_beta   102.612
_cell_angle_gamma   114.579
_symmetry_Int_Tables_number   1
_cell_volume   180.454
_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  0.365  0.705  0.517  1.0
  Mg  Mg1  1  0.635  0.295  0.483  1.0
  Mg  Mg2  1  0.263  0.916  0.132  1.0
  Mg  Mg3  1  0.737  0.084  0.868  1.0
  Si  Si4  1  0.568  0.512  0.164  1.0
  Si  Si5  1  0.432  0.488  0.836  1.0
  Si  Si6  1  0.012  0.352  0.207  1.0
  Si  Si7  1  0.988  0.648  0.793  1.0
  Si  Si8  1  0.858  0.954  0.341  1.0
  Si  Si9  1  0.142  0.046  0.659  1.0
[/CIF]
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