The material structure described by ZrTiPd crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Pd(1); and four equivalent Pd(2) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1); four Zr(2,2); two equivalent Ti(3); and two equivalent Pd(1) atoms. In the third Ti site, Ti(3) is bonded to two equivalent Zr(1); four Zr(2,2); four equivalent Ti(2); and two equivalent Pd(1) atoms to form a mixture of distorted edge and corner-sharing TiZr6Ti4Pd2 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); one Ti(1); one Ti(3); two equivalent Ti(2); and two equivalent Pd(2) atoms. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1,1); two equivalent Ti(1); two equivalent Pd(1); and two equivalent Pd(2) atoms. is represented by the CIF file [CIF]
data_ZrTiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.480
_cell_length_c   8.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.661
_symmetry_Int_Tables_number   1
_cell_volume   220.199
_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
  Zr  Zr0  1  0.650  0.325  0.563  1.0
  Zr  Zr1  1  0.322  0.661  0.441  1.0
  Zr  Zr2  1  0.322  0.661  0.059  1.0
  Zr  Zr3  1  0.650  0.325  0.937  1.0
  Ti  Ti4  1  0.694  0.847  0.750  1.0
  Ti  Ti5  1  0.821  0.652  0.250  1.0
  Ti  Ti6  1  0.821  0.169  0.250  1.0
  Ti  Ti7  1  0.346  0.173  0.250  1.0
  Pd  Pd8  1  0.989  0.994  0.496  1.0
  Pd  Pd9  1  0.989  0.994  0.004  1.0
  Pd  Pd10  1  0.199  0.356  0.750  1.0
  Pd  Pd11  1  0.199  0.843  0.750  1.0
[/CIF]
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The material structure described by ZrTiPd crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Pd(2); and three equivalent Pd(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Pd(1), and four equivalent Pd(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Pd(1); and four equivalent Pd(2) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Zr(1); four Zr(2,2); two equivalent Ti(3); and two equivalent Pd(1) atoms. In the third Ti site, Ti(3) is bonded to two equivalent Zr(1); four Zr(2,2); four equivalent Ti(2); and two equivalent Pd(1) atoms to form a mixture of distorted edge and corner-sharing TiZr6Ti4Pd2 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); one Ti(1); one Ti(3); two equivalent Ti(2); and two equivalent Pd(2) atoms. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1,1); two equivalent Ti(1); two equivalent Pd(1); and two equivalent Pd(2) atoms. is represented by the CIF file [CIF]
data_ZrTiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.480
_cell_length_c   8.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.661
_symmetry_Int_Tables_number   1
_cell_volume   220.199
_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
  Zr  Zr0  1  0.650  0.325  0.563  1.0
  Zr  Zr1  1  0.322  0.661  0.441  1.0
  Zr  Zr2  1  0.322  0.661  0.059  1.0
  Zr  Zr3  1  0.650  0.325  0.937  1.0
  Ti  Ti4  1  0.694  0.847  0.750  1.0
  Ti  Ti5  1  0.821  0.652  0.250  1.0
  Ti  Ti6  1  0.821  0.169  0.250  1.0
  Ti  Ti7  1  0.346  0.173  0.250  1.0
  Pd  Pd8  1  0.989  0.994  0.496  1.0
  Pd  Pd9  1  0.989  0.994  0.004  1.0
  Pd  Pd10  1  0.199  0.356  0.750  1.0
  Pd  Pd11  1  0.199  0.843  0.750  1.0
[/CIF]
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