The material described by Sc5Ge4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Ge(3), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Ge(2), two equivalent Ge(3), and four equivalent Ge(1) atoms. In the third Sc site, Sc(3) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), four equivalent Sc(2), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Sc(3), three equivalent Sc(1), and four equivalent Sc(2) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Sc(2), two equivalent Sc(3), four equivalent Sc(1), and one Ge(3) atom. is represented by the CIF card [CIF]
data_Sc5Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.233
_cell_length_b   7.174
_cell_length_c   13.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   715.368
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.161  0.621  0.119  1.0
  Sc  Sc1  1  0.339  0.121  0.381  1.0
  Sc  Sc2  1  0.839  0.379  0.619  1.0
  Sc  Sc3  1  0.661  0.879  0.881  1.0
  Sc  Sc4  1  0.839  0.379  0.881  1.0
  Sc  Sc5  1  0.661  0.879  0.619  1.0
  Sc  Sc6  1  0.161  0.621  0.381  1.0
  Sc  Sc7  1  0.339  0.121  0.119  1.0
  Sc  Sc8  1  0.676  0.468  0.100  1.0
  Sc  Sc9  1  0.824  0.968  0.400  1.0
  Sc  Sc10  1  0.324  0.532  0.600  1.0
  Sc  Sc11  1  0.176  0.032  0.900  1.0
  Sc  Sc12  1  0.324  0.532  0.900  1.0
  Sc  Sc13  1  0.176  0.032  0.600  1.0
  Sc  Sc14  1  0.676  0.468  0.400  1.0
  Sc  Sc15  1  0.824  0.968  0.100  1.0
  Sc  Sc16  1  0.497  0.787  0.250  1.0
  Sc  Sc17  1  0.003  0.287  0.250  1.0
  Sc  Sc18  1  0.503  0.213  0.750  1.0
  Sc  Sc19  1  0.997  0.713  0.750  1.0
  Ge  Ge20  1  0.968  0.719  0.957  1.0
  Ge  Ge21  1  0.532  0.219  0.543  1.0
  Ge  Ge22  1  0.032  0.281  0.457  1.0
  Ge  Ge23  1  0.468  0.781  0.043  1.0
  Ge  Ge24  1  0.032  0.281  0.043  1.0
  Ge  Ge25  1  0.468  0.781  0.457  1.0
  Ge  Ge26  1  0.968  0.719  0.543  1.0
  Ge  Ge27  1  0.532  0.219  0.957  1.0
  Ge  Ge28  1  0.381  0.420  0.250  1.0
  Ge  Ge29  1  0.119  0.920  0.250  1.0
  Ge  Ge30  1  0.619  0.580  0.750  1.0
  Ge  Ge31  1  0.881  0.080  0.750  1.0
  Ge  Ge32  1  0.859  0.660  0.250  1.0
  Ge  Ge33  1  0.641  0.160  0.250  1.0
  Ge  Ge34  1  0.141  0.340  0.750  1.0
  Ge  Ge35  1  0.359  0.840  0.750  1.0
[/CIF]
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The material described by Sc5Ge4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Ge(3), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Ge(2), two equivalent Ge(3), and four equivalent Ge(1) atoms. In the third Sc site, Sc(3) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), four equivalent Sc(2), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Sc(3), three equivalent Sc(1), and four equivalent Sc(2) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Sc(2), two equivalent Sc(3), four equivalent Sc(1), and one Ge(3) atom. is represented by the CIF card [CIF]
data_Sc5Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.233
_cell_length_b   7.174
_cell_length_c   13.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   715.368
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.161  0.621  0.119  1.0
  Sc  Sc1  1  0.339  0.121  0.381  1.0
  Sc  Sc2  1  0.839  0.379  0.619  1.0
  Sc  Sc3  1  0.661  0.879  0.881  1.0
  Sc  Sc4  1  0.839  0.379  0.881  1.0
  Sc  Sc5  1  0.661  0.879  0.619  1.0
  Sc  Sc6  1  0.161  0.621  0.381  1.0
  Sc  Sc7  1  0.339  0.121  0.119  1.0
  Sc  Sc8  1  0.676  0.468  0.100  1.0
  Sc  Sc9  1  0.824  0.968  0.400  1.0
  Sc  Sc10  1  0.324  0.532  0.600  1.0
  Sc  Sc11  1  0.176  0.032  0.900  1.0
  Sc  Sc12  1  0.324  0.532  0.900  1.0
  Sc  Sc13  1  0.176  0.032  0.600  1.0
  Sc  Sc14  1  0.676  0.468  0.400  1.0
  Sc  Sc15  1  0.824  0.968  0.100  1.0
  Sc  Sc16  1  0.497  0.787  0.250  1.0
  Sc  Sc17  1  0.003  0.287  0.250  1.0
  Sc  Sc18  1  0.503  0.213  0.750  1.0
  Sc  Sc19  1  0.997  0.713  0.750  1.0
  Ge  Ge20  1  0.968  0.719  0.957  1.0
  Ge  Ge21  1  0.532  0.219  0.543  1.0
  Ge  Ge22  1  0.032  0.281  0.457  1.0
  Ge  Ge23  1  0.468  0.781  0.043  1.0
  Ge  Ge24  1  0.032  0.281  0.043  1.0
  Ge  Ge25  1  0.468  0.781  0.457  1.0
  Ge  Ge26  1  0.968  0.719  0.543  1.0
  Ge  Ge27  1  0.532  0.219  0.957  1.0
  Ge  Ge28  1  0.381  0.420  0.250  1.0
  Ge  Ge29  1  0.119  0.920  0.250  1.0
  Ge  Ge30  1  0.619  0.580  0.750  1.0
  Ge  Ge31  1  0.881  0.080  0.750  1.0
  Ge  Ge32  1  0.859  0.660  0.250  1.0
  Ge  Ge33  1  0.641  0.160  0.250  1.0
  Ge  Ge34  1  0.141  0.340  0.750  1.0
  Ge  Ge35  1  0.359  0.840  0.750  1.0
[/CIF]
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