The material structure described by Ge4Ti5 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form distorted TiGe6 octahedra that share corners with four equivalent Ti(1)Ge6 octahedra, corners with eight equivalent Ti(3)Ge7 pentagonal bipyramids, and faces with four equivalent Ti(3)Ge7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-56°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ge(1), two equivalent Ge(2), and three equivalent Ge(3) atoms. In the third Ti site, Ti(3) is bonded to one Ge(2), two equivalent Ge(1), and four equivalent Ge(3) atoms to form distorted TiGe7 pentagonal bipyramids that share corners with four equivalent Ti(1)Ge6 octahedra, corners with six equivalent Ti(3)Ge7 pentagonal bipyramids, edges with two equivalent Ti(3)Ge7 pentagonal bipyramids, faces with two equivalent Ti(1)Ge6 octahedra, and faces with three equivalent Ti(3)Ge7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), four equivalent Ti(3), and one Ge(2) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), four equivalent Ti(2), and one Ge(1) atom. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to one Ti(1), three equivalent Ti(2), and four equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti5Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   6.758
_cell_length_c   12.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   575.304
_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
  Ti  Ti0  1  0.174  0.503  0.750  1.0
  Ti  Ti1  1  0.674  0.997  0.750  1.0
  Ti  Ti2  1  0.826  0.497  0.250  1.0
  Ti  Ti3  1  0.326  0.003  0.250  1.0
  Ti  Ti4  1  0.351  0.834  0.874  1.0
  Ti  Ti5  1  0.851  0.666  0.626  1.0
  Ti  Ti6  1  0.649  0.166  0.374  1.0
  Ti  Ti7  1  0.149  0.334  0.126  1.0
  Ti  Ti8  1  0.649  0.166  0.126  1.0
  Ti  Ti9  1  0.149  0.334  0.374  1.0
  Ti  Ti10  1  0.351  0.834  0.626  1.0
  Ti  Ti11  1  0.851  0.666  0.874  1.0
  Ti  Ti12  1  0.514  0.322  0.906  1.0
  Ti  Ti13  1  0.014  0.178  0.594  1.0
  Ti  Ti14  1  0.486  0.678  0.406  1.0
  Ti  Ti15  1  0.986  0.822  0.094  1.0
  Ti  Ti16  1  0.486  0.678  0.094  1.0
  Ti  Ti17  1  0.986  0.822  0.406  1.0
  Ti  Ti18  1  0.514  0.322  0.594  1.0
  Ti  Ti19  1  0.014  0.178  0.906  1.0
  Ge  Ge20  1  0.318  0.152  0.750  1.0
  Ge  Ge21  1  0.818  0.348  0.750  1.0
  Ge  Ge22  1  0.682  0.848  0.250  1.0
  Ge  Ge23  1  0.182  0.652  0.250  1.0
  Ge  Ge24  1  0.547  0.611  0.750  1.0
  Ge  Ge25  1  0.047  0.889  0.750  1.0
  Ge  Ge26  1  0.453  0.389  0.250  1.0
  Ge  Ge27  1  0.953  0.111  0.250  1.0
  Ge  Ge28  1  0.307  0.037  0.040  1.0
  Ge  Ge29  1  0.807  0.463  0.460  1.0
  Ge  Ge30  1  0.693  0.963  0.540  1.0
  Ge  Ge31  1  0.193  0.537  0.960  1.0
  Ge  Ge32  1  0.693  0.963  0.960  1.0
  Ge  Ge33  1  0.193  0.537  0.540  1.0
  Ge  Ge34  1  0.307  0.037  0.460  1.0
  Ge  Ge35  1  0.807  0.463  0.040  1.0
[/CIF]
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The material structure described by Ge4Ti5 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form distorted TiGe6 octahedra that share corners with four equivalent Ti(1)Ge6 octahedra, corners with eight equivalent Ti(3)Ge7 pentagonal bipyramids, and faces with four equivalent Ti(3)Ge7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-56°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ge(1), two equivalent Ge(2), and three equivalent Ge(3) atoms. In the third Ti site, Ti(3) is bonded to one Ge(2), two equivalent Ge(1), and four equivalent Ge(3) atoms to form distorted TiGe7 pentagonal bipyramids that share corners with four equivalent Ti(1)Ge6 octahedra, corners with six equivalent Ti(3)Ge7 pentagonal bipyramids, edges with two equivalent Ti(3)Ge7 pentagonal bipyramids, faces with two equivalent Ti(1)Ge6 octahedra, and faces with three equivalent Ti(3)Ge7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), four equivalent Ti(3), and one Ge(2) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), four equivalent Ti(2), and one Ge(1) atom. In the third Ge site, Ge(3) is bonded in a 8-coordinate geometry to one Ti(1), three equivalent Ti(2), and four equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti5Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.654
_cell_length_b   6.758
_cell_length_c   12.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   575.304
_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
  Ti  Ti0  1  0.174  0.503  0.750  1.0
  Ti  Ti1  1  0.674  0.997  0.750  1.0
  Ti  Ti2  1  0.826  0.497  0.250  1.0
  Ti  Ti3  1  0.326  0.003  0.250  1.0
  Ti  Ti4  1  0.351  0.834  0.874  1.0
  Ti  Ti5  1  0.851  0.666  0.626  1.0
  Ti  Ti6  1  0.649  0.166  0.374  1.0
  Ti  Ti7  1  0.149  0.334  0.126  1.0
  Ti  Ti8  1  0.649  0.166  0.126  1.0
  Ti  Ti9  1  0.149  0.334  0.374  1.0
  Ti  Ti10  1  0.351  0.834  0.626  1.0
  Ti  Ti11  1  0.851  0.666  0.874  1.0
  Ti  Ti12  1  0.514  0.322  0.906  1.0
  Ti  Ti13  1  0.014  0.178  0.594  1.0
  Ti  Ti14  1  0.486  0.678  0.406  1.0
  Ti  Ti15  1  0.986  0.822  0.094  1.0
  Ti  Ti16  1  0.486  0.678  0.094  1.0
  Ti  Ti17  1  0.986  0.822  0.406  1.0
  Ti  Ti18  1  0.514  0.322  0.594  1.0
  Ti  Ti19  1  0.014  0.178  0.906  1.0
  Ge  Ge20  1  0.318  0.152  0.750  1.0
  Ge  Ge21  1  0.818  0.348  0.750  1.0
  Ge  Ge22  1  0.682  0.848  0.250  1.0
  Ge  Ge23  1  0.182  0.652  0.250  1.0
  Ge  Ge24  1  0.547  0.611  0.750  1.0
  Ge  Ge25  1  0.047  0.889  0.750  1.0
  Ge  Ge26  1  0.453  0.389  0.250  1.0
  Ge  Ge27  1  0.953  0.111  0.250  1.0
  Ge  Ge28  1  0.307  0.037  0.040  1.0
  Ge  Ge29  1  0.807  0.463  0.460  1.0
  Ge  Ge30  1  0.693  0.963  0.540  1.0
  Ge  Ge31  1  0.193  0.537  0.960  1.0
  Ge  Ge32  1  0.693  0.963  0.960  1.0
  Ge  Ge33  1  0.193  0.537  0.540  1.0
  Ge  Ge34  1  0.307  0.037  0.460  1.0
  Ge  Ge35  1  0.807  0.463  0.040  1.0
[/CIF]
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