The material described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Si(5), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(2), one Si(3), two equivalent Si(4), and two equivalent Si(6) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(6), two equivalent Si(2), and two equivalent Si(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(1), one Si(6), two equivalent Si(2), and two equivalent Si(5) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to two equivalent Si(3), two equivalent Si(4), and two equivalent Si(6) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(6), and two equivalent Si(5) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(5), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(1), two equivalent Mg(5), two equivalent Mg(6), one Si(4), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(5), two equivalent Mg(6), and one Si(3) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and two equivalent Si(1) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(2), two equivalent Mg(5), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.750
_cell_length_b   5.097
_cell_length_c   10.358
_cell_angle_alpha   98.607
_cell_angle_beta   101.523
_cell_angle_gamma   102.940
_symmetry_Int_Tables_number   1
_cell_volume   234.471
_cell_formula_units_Z   6
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  0.840  0.501  0.143  1.0
  Mg  Mg1  1  0.079  0.910  0.828  1.0
  Mg  Mg2  1  0.596  0.984  0.565  1.0
  Mg  Mg3  1  0.196  0.326  0.456  1.0
  Mg  Mg4  1  0.680  0.355  0.850  1.0
  Mg  Mg5  1  0.282  0.077  0.165  1.0
  Si  Si6  1  0.423  0.658  0.298  1.0
  Si  Si7  1  0.800  0.535  0.568  1.0
  Si  Si8  1  0.289  0.551  0.992  1.0
  Si  Si9  1  0.692  0.951  0.004  1.0
  Si  Si10  1  0.991  0.778  0.401  1.0
  Si  Si11  1  0.135  0.376  0.729  1.0
[/CIF]
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The material described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Si(5), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(2), one Si(3), two equivalent Si(4), and two equivalent Si(6) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(6), two equivalent Si(2), and two equivalent Si(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(1), one Si(6), two equivalent Si(2), and two equivalent Si(5) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to two equivalent Si(3), two equivalent Si(4), and two equivalent Si(6) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(6), and two equivalent Si(5) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(5), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(1), two equivalent Mg(5), two equivalent Mg(6), one Si(4), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(5), two equivalent Mg(6), and one Si(3) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and two equivalent Si(1) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(4), two equivalent Mg(2), two equivalent Mg(5), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.750
_cell_length_b   5.097
_cell_length_c   10.358
_cell_angle_alpha   98.607
_cell_angle_beta   101.523
_cell_angle_gamma   102.940
_symmetry_Int_Tables_number   1
_cell_volume   234.471
_cell_formula_units_Z   6
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  0.840  0.501  0.143  1.0
  Mg  Mg1  1  0.079  0.910  0.828  1.0
  Mg  Mg2  1  0.596  0.984  0.565  1.0
  Mg  Mg3  1  0.196  0.326  0.456  1.0
  Mg  Mg4  1  0.680  0.355  0.850  1.0
  Mg  Mg5  1  0.282  0.077  0.165  1.0
  Si  Si6  1  0.423  0.658  0.298  1.0
  Si  Si7  1  0.800  0.535  0.568  1.0
  Si  Si8  1  0.289  0.551  0.992  1.0
  Si  Si9  1  0.692  0.951  0.004  1.0
  Si  Si10  1  0.991  0.778  0.401  1.0
  Si  Si11  1  0.135  0.376  0.729  1.0
[/CIF]
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