The material described by Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Al(1), two equivalent Ge(3), two equivalent Ge(4), and four equivalent Ge(2) atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one Al(1), two equivalent Al(2), one Ge(1), one Ge(2), two equivalent Ge(3), two equivalent Ge(4), and two equivalent Ge(6) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent Ge(1), four equivalent Ge(5), and four equivalent Ge(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Al(2), one Ge(1), one Ge(4), two equivalent Ge(5), and four equivalent Ge(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2), four equivalent Ba(1), one Ge(2), one Ge(3), and one Ge(4) atom. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Ba(4), four equivalent Ba(2), one Ge(1), one Ge(3), and two equivalent Ge(6) atoms. There are six inequivalent Ge sites. In the first Ge site, Ge(4) is bonded in a 1-coordinate geometry to one Ba(4), two equivalent Ba(1), four equivalent Ba(2), and one Al(1) atom. In the second Ge site, Ge(5) is bonded in a 9-coordinate geometry to two equivalent Ba(4), four equivalent Ba(3), one Ge(1), and two equivalent Ge(6) atoms. In the third Ge site, Ge(6) is bonded in a 9-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), two equivalent Ba(4), one Al(2), one Ge(1), and one Ge(5) atom. In the fourth Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(2), two equivalent Ba(3), one Al(2), one Ge(5), and two equivalent Ge(6) atoms. In the fifth Ge site, Ge(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2), four equivalent Ba(1), and one Al(1) atom. In the sixth Ge site, Ge(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), four equivalent Ba(2), one Al(1), and one Al(2) atom. is represented by the CIF file [CIF]
data_Ba5Al2Ge7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.797
_cell_length_b   6.797
_cell_length_c   18.610
_cell_angle_alpha   81.377
_cell_angle_beta   81.377
_cell_angle_gamma   100.161
_symmetry_Int_Tables_number   1
_cell_volume   822.749
_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
  Ba  Ba0  1  0.751  0.249  1.000  1.0
  Ba  Ba1  1  0.125  0.570  0.789  1.0
  Ba  Ba2  1  0.290  0.710  0.500  1.0
  Ba  Ba3  1  0.760  0.760  0.644  1.0
  Ba  Ba4  1  0.239  0.239  0.356  1.0
  Ba  Ba5  1  0.570  0.125  0.789  1.0
  Ba  Ba6  1  0.249  0.751  1.000  1.0
  Ba  Ba7  1  0.710  0.290  0.500  1.0
  Ba  Ba8  1  0.430  0.875  0.211  1.0
  Ba  Ba9  1  0.875  0.430  0.211  1.0
  Al  Al10  1  0.224  0.224  0.072  1.0
  Al  Al11  1  0.923  0.923  0.267  1.0
  Al  Al12  1  0.077  0.077  0.733  1.0
  Al  Al13  1  0.776  0.776  0.928  1.0
  Ge  Ge14  1  0.359  0.359  0.644  1.0
  Ge  Ge15  1  0.295  0.295  0.934  1.0
  Ge  Ge16  1  0.940  0.940  0.132  1.0
  Ge  Ge17  1  0.641  0.641  0.356  1.0
  Ge  Ge18  1  0.415  0.415  0.152  1.0
  Ge  Ge19  1  0.060  0.060  0.868  1.0
  Ge  Ge20  1  0.819  0.819  0.452  1.0
  Ge  Ge21  1  0.333  0.963  0.642  1.0
  Ge  Ge22  1  0.667  0.037  0.358  1.0
  Ge  Ge23  1  0.181  0.181  0.548  1.0
  Ge  Ge24  1  0.963  0.333  0.642  1.0
  Ge  Ge25  1  0.037  0.667  0.358  1.0
  Ge  Ge26  1  0.705  0.705  0.066  1.0
  Ge  Ge27  1  0.585  0.585  0.848  1.0
[/CIF]
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The material described by Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Al(1), two equivalent Ge(3), two equivalent Ge(4), and four equivalent Ge(2) atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one Al(1), two equivalent Al(2), one Ge(1), one Ge(2), two equivalent Ge(3), two equivalent Ge(4), and two equivalent Ge(6) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent Ge(1), four equivalent Ge(5), and four equivalent Ge(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Al(2), one Ge(1), one Ge(4), two equivalent Ge(5), and four equivalent Ge(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2), four equivalent Ba(1), one Ge(2), one Ge(3), and one Ge(4) atom. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Ba(4), four equivalent Ba(2), one Ge(1), one Ge(3), and two equivalent Ge(6) atoms. There are six inequivalent Ge sites. In the first Ge site, Ge(4) is bonded in a 1-coordinate geometry to one Ba(4), two equivalent Ba(1), four equivalent Ba(2), and one Al(1) atom. In the second Ge site, Ge(5) is bonded in a 9-coordinate geometry to two equivalent Ba(4), four equivalent Ba(3), one Ge(1), and two equivalent Ge(6) atoms. In the third Ge site, Ge(6) is bonded in a 9-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), two equivalent Ba(4), one Al(2), one Ge(1), and one Ge(5) atom. In the fourth Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(2), two equivalent Ba(3), one Al(2), one Ge(5), and two equivalent Ge(6) atoms. In the fifth Ge site, Ge(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2), four equivalent Ba(1), and one Al(1) atom. In the sixth Ge site, Ge(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), four equivalent Ba(2), one Al(1), and one Al(2) atom. is represented by the CIF file [CIF]
data_Ba5Al2Ge7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.797
_cell_length_b   6.797
_cell_length_c   18.610
_cell_angle_alpha   81.377
_cell_angle_beta   81.377
_cell_angle_gamma   100.161
_symmetry_Int_Tables_number   1
_cell_volume   822.749
_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
  Ba  Ba0  1  0.751  0.249  1.000  1.0
  Ba  Ba1  1  0.125  0.570  0.789  1.0
  Ba  Ba2  1  0.290  0.710  0.500  1.0
  Ba  Ba3  1  0.760  0.760  0.644  1.0
  Ba  Ba4  1  0.239  0.239  0.356  1.0
  Ba  Ba5  1  0.570  0.125  0.789  1.0
  Ba  Ba6  1  0.249  0.751  1.000  1.0
  Ba  Ba7  1  0.710  0.290  0.500  1.0
  Ba  Ba8  1  0.430  0.875  0.211  1.0
  Ba  Ba9  1  0.875  0.430  0.211  1.0
  Al  Al10  1  0.224  0.224  0.072  1.0
  Al  Al11  1  0.923  0.923  0.267  1.0
  Al  Al12  1  0.077  0.077  0.733  1.0
  Al  Al13  1  0.776  0.776  0.928  1.0
  Ge  Ge14  1  0.359  0.359  0.644  1.0
  Ge  Ge15  1  0.295  0.295  0.934  1.0
  Ge  Ge16  1  0.940  0.940  0.132  1.0
  Ge  Ge17  1  0.641  0.641  0.356  1.0
  Ge  Ge18  1  0.415  0.415  0.152  1.0
  Ge  Ge19  1  0.060  0.060  0.868  1.0
  Ge  Ge20  1  0.819  0.819  0.452  1.0
  Ge  Ge21  1  0.333  0.963  0.642  1.0
  Ge  Ge22  1  0.667  0.037  0.358  1.0
  Ge  Ge23  1  0.181  0.181  0.548  1.0
  Ge  Ge24  1  0.963  0.333  0.642  1.0
  Ge  Ge25  1  0.037  0.667  0.358  1.0
  Ge  Ge26  1  0.705  0.705  0.066  1.0
  Ge  Ge27  1  0.585  0.585  0.848  1.0
[/CIF]
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