The compound described by LiZr4Ge crystallizes in the monoclinic Pm space group. Li(1) is bonded to two equivalent Zr(2), two equivalent Zr(3), two equivalent Zr(4), four equivalent Zr(1), and two equivalent Ge(1) atoms to form LiZr10Ge2 cuboctahedra that share corners with four equivalent Li(1)Zr10Ge2 cuboctahedra, corners with six equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with three equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with eight equivalent Ge(1)Li2Zr10 cuboctahedra, faces with two equivalent Ge(1)Li2Zr10 cuboctahedra, and faces with four equivalent Li(1)Zr10Ge2 cuboctahedra. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to four equivalent Li(1), two equivalent Zr(4), and two equivalent Ge(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Li(1), two equivalent Zr(4), and four equivalent Ge(1) atoms to form distorted ZrLi2Zr2Ge4 cuboctahedra that share corners with four equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, corners with six equivalent Li(1)Zr10Ge2 cuboctahedra, edges with two equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with three equivalent Li(1)Zr10Ge2 cuboctahedra, edges with four equivalent Ge(1)Li2Zr10 cuboctahedra, and faces with two equivalent Zr(2)Li2Zr2Ge4 cuboctahedra. In the third Zr site, Zr(3) is bonded in a distorted L-shaped geometry to two equivalent Li(1), four equivalent Zr(4), and two equivalent Ge(1) atoms. In the fourth Zr site, Zr(4) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Zr(1), two equivalent Zr(2), four equivalent Zr(3), and two equivalent Ge(1) atoms. Ge(1) is bonded to two equivalent Li(1), two equivalent Zr(1), two equivalent Zr(3), two equivalent Zr(4), and four equivalent Zr(2) atoms to form distorted GeLi2Zr10 cuboctahedra that share corners with four equivalent Ge(1)Li2Zr10 cuboctahedra, edges with four equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with eight equivalent Li(1)Zr10Ge2 cuboctahedra, faces with two equivalent Li(1)Zr10Ge2 cuboctahedra, and faces with four equivalent Ge(1)Li2Zr10 cuboctahedra. is represented by the CIF file [CIF]
data_LiZr4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.457
_cell_length_b   4.027
_cell_length_c   7.122
_cell_angle_alpha   106.366
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.664
_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
  Li  Li0  1  0.250  0.581  0.662  1.0
  Zr  Zr1  1  0.750  0.073  0.649  1.0
  Zr  Zr2  1  0.250  0.919  0.338  1.0
  Zr  Zr3  1  0.750  0.766  0.028  1.0
  Zr  Zr4  1  0.250  0.241  0.982  1.0
  Ge  Ge5  1  0.750  0.420  0.341  1.0
[/CIF]
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The compound described by LiZr4Ge crystallizes in the monoclinic Pm space group. Li(1) is bonded to two equivalent Zr(2), two equivalent Zr(3), two equivalent Zr(4), four equivalent Zr(1), and two equivalent Ge(1) atoms to form LiZr10Ge2 cuboctahedra that share corners with four equivalent Li(1)Zr10Ge2 cuboctahedra, corners with six equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with three equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with eight equivalent Ge(1)Li2Zr10 cuboctahedra, faces with two equivalent Ge(1)Li2Zr10 cuboctahedra, and faces with four equivalent Li(1)Zr10Ge2 cuboctahedra. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to four equivalent Li(1), two equivalent Zr(4), and two equivalent Ge(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Li(1), two equivalent Zr(4), and four equivalent Ge(1) atoms to form distorted ZrLi2Zr2Ge4 cuboctahedra that share corners with four equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, corners with six equivalent Li(1)Zr10Ge2 cuboctahedra, edges with two equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with three equivalent Li(1)Zr10Ge2 cuboctahedra, edges with four equivalent Ge(1)Li2Zr10 cuboctahedra, and faces with two equivalent Zr(2)Li2Zr2Ge4 cuboctahedra. In the third Zr site, Zr(3) is bonded in a distorted L-shaped geometry to two equivalent Li(1), four equivalent Zr(4), and two equivalent Ge(1) atoms. In the fourth Zr site, Zr(4) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Zr(1), two equivalent Zr(2), four equivalent Zr(3), and two equivalent Ge(1) atoms. Ge(1) is bonded to two equivalent Li(1), two equivalent Zr(1), two equivalent Zr(3), two equivalent Zr(4), and four equivalent Zr(2) atoms to form distorted GeLi2Zr10 cuboctahedra that share corners with four equivalent Ge(1)Li2Zr10 cuboctahedra, edges with four equivalent Zr(2)Li2Zr2Ge4 cuboctahedra, edges with eight equivalent Li(1)Zr10Ge2 cuboctahedra, faces with two equivalent Li(1)Zr10Ge2 cuboctahedra, and faces with four equivalent Ge(1)Li2Zr10 cuboctahedra. is represented by the CIF file [CIF]
data_LiZr4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.457
_cell_length_b   4.027
_cell_length_c   7.122
_cell_angle_alpha   106.366
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.664
_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
  Li  Li0  1  0.250  0.581  0.662  1.0
  Zr  Zr1  1  0.750  0.073  0.649  1.0
  Zr  Zr2  1  0.250  0.919  0.338  1.0
  Zr  Zr3  1  0.750  0.766  0.028  1.0
  Zr  Zr4  1  0.250  0.241  0.982  1.0
  Ge  Ge5  1  0.750  0.420  0.341  1.0
[/CIF]
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