The crystal structure described by Ni4(GeAs3)3 is Skutterudite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Ge(1), one Ge(2), one As(2), one As(3), one As(4), and one As(5) atom to form NiGe2As4 octahedra that share corners with two equivalent Ni(1)Ge2As4 octahedra, corners with four equivalent Ni(2)GeAs5 octahedra, and corners with two equivalent As(1)Ni2Ge2 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Ni site, Ni(2) is bonded to one Ge(3), one As(1), one As(2), one As(3), one As(4), and one As(5) atom to form NiGeAs5 octahedra that share corners with two equivalent Ni(2)GeAs5 octahedra, corners with four equivalent Ni(1)Ge2As4 octahedra, and corners with two equivalent Ge(2)Ni2GeAs tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1), one Ge(3), and one As(1) atom. In the second Ge site, Ge(2) is bonded to two equivalent Ni(1), one Ge(3), and one As(1) atom to form distorted GeNi2GeAs tetrahedra that share corners with four equivalent Ni(2)GeAs5 octahedra. The corner-sharing octahedral tilt angles range from 70-71°. In the third Ge site, Ge(3) is bonded in a 4-coordinate geometry to two equivalent Ni(2), one Ge(1), and one Ge(2) atom. There are five inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Ni(2), one Ge(1), and one Ge(2) atom to form AsNi2Ge2 tetrahedra that share corners with four equivalent Ni(1)Ge2As4 octahedra. The corner-sharing octahedral tilt angles range from 70-71°. In the second As site, As(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. In the third As site, As(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. In the fourth As site, As(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(2), one As(4), and one As(5) atom. In the fifth As site, As(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(2), one As(4), and one As(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni4(GeAs3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.233
_cell_length_b   7.233
_cell_length_c   8.288
_cell_angle_alpha   55.029
_cell_angle_beta   55.029
_cell_angle_gamma   71.213
_symmetry_Int_Tables_number   1
_cell_volume   291.121
_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
  Ni  Ni0  1  0.001  0.501  0.498  1.0
  Ni  Ni1  1  0.501  0.001  0.498  1.0
  Ni  Ni2  1  0.997  0.501  0.002  1.0
  Ni  Ni3  1  0.501  0.997  0.002  1.0
  Ge  Ge4  1  0.655  0.655  0.495  1.0
  Ge  Ge5  1  0.344  0.344  0.505  1.0
  Ge  Ge6  1  0.344  0.344  0.807  1.0
  As  As7  1  0.655  0.655  0.196  1.0
  As  As8  1  0.808  0.496  0.847  1.0
  As  As9  1  0.194  0.504  0.151  1.0
  As  As10  1  0.496  0.808  0.847  1.0
  As  As11  1  0.504  0.194  0.151  1.0
  As  As12  1  0.154  0.847  0.656  1.0
  As  As13  1  0.847  0.151  0.344  1.0
  As  As14  1  0.151  0.847  0.344  1.0
  As  As15  1  0.847  0.154  0.656  1.0
[/CIF]
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The crystal structure described by Ni4(GeAs3)3 is Skutterudite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Ge(1), one Ge(2), one As(2), one As(3), one As(4), and one As(5) atom to form NiGe2As4 octahedra that share corners with two equivalent Ni(1)Ge2As4 octahedra, corners with four equivalent Ni(2)GeAs5 octahedra, and corners with two equivalent As(1)Ni2Ge2 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Ni site, Ni(2) is bonded to one Ge(3), one As(1), one As(2), one As(3), one As(4), and one As(5) atom to form NiGeAs5 octahedra that share corners with two equivalent Ni(2)GeAs5 octahedra, corners with four equivalent Ni(1)Ge2As4 octahedra, and corners with two equivalent Ge(2)Ni2GeAs tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1), one Ge(3), and one As(1) atom. In the second Ge site, Ge(2) is bonded to two equivalent Ni(1), one Ge(3), and one As(1) atom to form distorted GeNi2GeAs tetrahedra that share corners with four equivalent Ni(2)GeAs5 octahedra. The corner-sharing octahedral tilt angles range from 70-71°. In the third Ge site, Ge(3) is bonded in a 4-coordinate geometry to two equivalent Ni(2), one Ge(1), and one Ge(2) atom. There are five inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Ni(2), one Ge(1), and one Ge(2) atom to form AsNi2Ge2 tetrahedra that share corners with four equivalent Ni(1)Ge2As4 octahedra. The corner-sharing octahedral tilt angles range from 70-71°. In the second As site, As(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. In the third As site, As(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. In the fourth As site, As(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(2), one As(4), and one As(5) atom. In the fifth As site, As(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(2), one As(4), and one As(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni4(GeAs3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.233
_cell_length_b   7.233
_cell_length_c   8.288
_cell_angle_alpha   55.029
_cell_angle_beta   55.029
_cell_angle_gamma   71.213
_symmetry_Int_Tables_number   1
_cell_volume   291.121
_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
  Ni  Ni0  1  0.001  0.501  0.498  1.0
  Ni  Ni1  1  0.501  0.001  0.498  1.0
  Ni  Ni2  1  0.997  0.501  0.002  1.0
  Ni  Ni3  1  0.501  0.997  0.002  1.0
  Ge  Ge4  1  0.655  0.655  0.495  1.0
  Ge  Ge5  1  0.344  0.344  0.505  1.0
  Ge  Ge6  1  0.344  0.344  0.807  1.0
  As  As7  1  0.655  0.655  0.196  1.0
  As  As8  1  0.808  0.496  0.847  1.0
  As  As9  1  0.194  0.504  0.151  1.0
  As  As10  1  0.496  0.808  0.847  1.0
  As  As11  1  0.504  0.194  0.151  1.0
  As  As12  1  0.154  0.847  0.656  1.0
  As  As13  1  0.847  0.151  0.344  1.0
  As  As14  1  0.151  0.847  0.344  1.0
  As  As15  1  0.847  0.154  0.656  1.0
[/CIF]
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