The material structure described by ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve Ti(1,1) atoms to form ZrTi12 cuboctahedra that share corners with six equivalent Zr(1)Ti12 cuboctahedra; corners with twelve Ti(1,1)Zr4Ti8 cuboctahedra; edges with eighteen Ti(1,1)Zr4Ti8 cuboctahedra; faces with eight equivalent Zr(1)Ti12 cuboctahedra; and faces with twelve Ti(1,1)Zr4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Zr(1) and eight Ti(1,1) atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent Zr(1)Ti12 cuboctahedra; corners with fourteen Ti(1,1)Zr4Ti8 cuboctahedra; edges with six equivalent Zr(1)Ti12 cuboctahedra; edges with twelve Ti(1,1)Zr4Ti8 cuboctahedra; faces with four equivalent Zr(1)Ti12 cuboctahedra; and faces with sixteen Ti(1,1)Zr4Ti8 cuboctahedra. In the second Ti site, Ti(1) is bonded to four equivalent Zr(1) and eight Ti(1,1) atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent Zr(1)Ti12 cuboctahedra; corners with fourteen Ti(1,1)Zr4Ti8 cuboctahedra; edges with six equivalent Zr(1)Ti12 cuboctahedra; edges with twelve Ti(1,1)Zr4Ti8 cuboctahedra; faces with four equivalent Zr(1)Ti12 cuboctahedra; and faces with sixteen Ti(1,1)Zr4Ti8 cuboctahedra. is represented by the CIF card [CIF]
data_ZrTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.057
_cell_length_b   6.057
_cell_length_c   4.754
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   151.061
_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
  Zr  Zr0  1  0.333  0.667  0.750  1.0
  Zr  Zr1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.160  0.321  0.250  1.0
  Ti  Ti3  1  0.679  0.840  0.250  1.0
  Ti  Ti4  1  0.160  0.840  0.250  1.0
  Ti  Ti5  1  0.840  0.679  0.750  1.0
  Ti  Ti6  1  0.321  0.160  0.750  1.0
  Ti  Ti7  1  0.840  0.160  0.750  1.0
[/CIF]
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The material structure described by ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve Ti(1,1) atoms to form ZrTi12 cuboctahedra that share corners with six equivalent Zr(1)Ti12 cuboctahedra; corners with twelve Ti(1,1)Zr4Ti8 cuboctahedra; edges with eighteen Ti(1,1)Zr4Ti8 cuboctahedra; faces with eight equivalent Zr(1)Ti12 cuboctahedra; and faces with twelve Ti(1,1)Zr4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Zr(1) and eight Ti(1,1) atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent Zr(1)Ti12 cuboctahedra; corners with fourteen Ti(1,1)Zr4Ti8 cuboctahedra; edges with six equivalent Zr(1)Ti12 cuboctahedra; edges with twelve Ti(1,1)Zr4Ti8 cuboctahedra; faces with four equivalent Zr(1)Ti12 cuboctahedra; and faces with sixteen Ti(1,1)Zr4Ti8 cuboctahedra. In the second Ti site, Ti(1) is bonded to four equivalent Zr(1) and eight Ti(1,1) atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent Zr(1)Ti12 cuboctahedra; corners with fourteen Ti(1,1)Zr4Ti8 cuboctahedra; edges with six equivalent Zr(1)Ti12 cuboctahedra; edges with twelve Ti(1,1)Zr4Ti8 cuboctahedra; faces with four equivalent Zr(1)Ti12 cuboctahedra; and faces with sixteen Ti(1,1)Zr4Ti8 cuboctahedra. is represented by the CIF card [CIF]
data_ZrTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.057
_cell_length_b   6.057
_cell_length_c   4.754
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   151.061
_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
  Zr  Zr0  1  0.333  0.667  0.750  1.0
  Zr  Zr1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.160  0.321  0.250  1.0
  Ti  Ti3  1  0.679  0.840  0.250  1.0
  Ti  Ti4  1  0.160  0.840  0.250  1.0
  Ti  Ti5  1  0.840  0.679  0.750  1.0
  Ti  Ti6  1  0.321  0.160  0.750  1.0
  Ti  Ti7  1  0.840  0.160  0.750  1.0
[/CIF]
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