The crystal structure described by Mg14ZrB crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Zr cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg10B2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Zr(1)Mg10B2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Zr cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(5), two equivalent Mg(6), two equivalent Zr(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent Zr(1)Mg10B2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, and faces with two equivalent Mg(4)Mg12 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), one Zr(1), and one B(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Zr(1) atom to form MgMg11Zr cuboctahedra that share corners with six equivalent Mg(6)Mg11Zr cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Zr(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra,  a faceface with one Mg(1)Mg12 cuboctahedra,  a faceface with one Zr(1)Mg10B2 cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one B(1) atom. Zr(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent B(1) atoms to form distorted ZrMg10B2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Zr(1)Mg10B2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, and faces with two equivalent Mg(1)Mg12 cuboctahedra. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(7), four equivalent Mg(5), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Mg14ZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   6.345
_cell_length_c   10.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   123.436
_symmetry_Int_Tables_number   1
_cell_volume   338.884
_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
  Mg  Mg0  1  0.833  0.167  0.000  1.0
  Mg  Mg1  1  0.329  0.671  0.000  1.0
  Mg  Mg2  1  0.323  0.201  0.500  1.0
  Mg  Mg3  1  0.325  0.164  0.000  1.0
  Mg  Mg4  1  0.799  0.677  0.500  1.0
  Mg  Mg5  1  0.836  0.675  0.000  1.0
  Mg  Mg6  1  0.168  0.332  0.257  1.0
  Mg  Mg7  1  0.168  0.332  0.743  1.0
  Mg  Mg8  1  0.668  0.832  0.257  1.0
  Mg  Mg9  1  0.668  0.832  0.743  1.0
  Mg  Mg10  1  0.669  0.331  0.247  1.0
  Mg  Mg11  1  0.669  0.331  0.753  1.0
  Mg  Mg12  1  0.185  0.815  0.284  1.0
  Mg  Mg13  1  0.185  0.815  0.716  1.0
  Zr  Zr14  1  0.816  0.184  0.500  1.0
  B  B15  1  0.357  0.643  0.500  1.0
[/CIF]
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The crystal structure described by Mg14ZrB crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Zr cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg10B2 cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Zr(1)Mg10B2 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Zr cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(5), two equivalent Mg(6), two equivalent Zr(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent Zr(1)Mg10B2 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, and faces with two equivalent Mg(4)Mg12 cuboctahedra. In the fifth Mg site, Mg(5) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), one Zr(1), and one B(1) atom. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Zr(1) atom to form MgMg11Zr cuboctahedra that share corners with six equivalent Mg(6)Mg11Zr cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Zr(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra,  a faceface with one Mg(1)Mg12 cuboctahedra,  a faceface with one Zr(1)Mg10B2 cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with three equivalent Mg(2)Mg12 cuboctahedra. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(6), four equivalent Mg(5), and one B(1) atom. Zr(1) is bonded to two equivalent Mg(6), four equivalent Mg(3), four equivalent Mg(5), and two equivalent B(1) atoms to form distorted ZrMg10B2 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Zr(1)Mg10B2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Zr cuboctahedra, faces with two equivalent Mg(6)Mg11Zr cuboctahedra, and faces with two equivalent Mg(1)Mg12 cuboctahedra. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), two equivalent Mg(7), four equivalent Mg(5), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Mg14ZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   6.345
_cell_length_c   10.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   123.436
_symmetry_Int_Tables_number   1
_cell_volume   338.884
_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
  Mg  Mg0  1  0.833  0.167  0.000  1.0
  Mg  Mg1  1  0.329  0.671  0.000  1.0
  Mg  Mg2  1  0.323  0.201  0.500  1.0
  Mg  Mg3  1  0.325  0.164  0.000  1.0
  Mg  Mg4  1  0.799  0.677  0.500  1.0
  Mg  Mg5  1  0.836  0.675  0.000  1.0
  Mg  Mg6  1  0.168  0.332  0.257  1.0
  Mg  Mg7  1  0.168  0.332  0.743  1.0
  Mg  Mg8  1  0.668  0.832  0.257  1.0
  Mg  Mg9  1  0.668  0.832  0.743  1.0
  Mg  Mg10  1  0.669  0.331  0.247  1.0
  Mg  Mg11  1  0.669  0.331  0.753  1.0
  Mg  Mg12  1  0.185  0.815  0.284  1.0
  Mg  Mg13  1  0.185  0.815  0.716  1.0
  Zr  Zr14  1  0.816  0.184  0.500  1.0
  B  B15  1  0.357  0.643  0.500  1.0
[/CIF]
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