The material structure described by Zr2As3Se crystallizes in the tetragonal P4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one As(2), four equivalent As(1), and four equivalent Se(1) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to four equivalent As(1), four equivalent As(2), and one Se(1) atom. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(1) atoms. In the second As site, As(2) is bonded to one Zr(1) and four equivalent Zr(2) atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent As(2)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids. Se(1) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form distorted SeZr5 trigonal bipyramids that share corners with four equivalent Se(1)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   3.830
_cell_length_c   8.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.421
_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
  Zr  Zr0  1  0.500  0.500  0.737  1.0
  Zr  Zr1  1  0.000  0.000  0.265  1.0
  As  As2  1  0.500  0.000  1.000  1.0
  As  As3  1  0.000  0.500  1.000  1.0
  As  As4  1  0.500  0.500  0.377  1.0
  Se  Se5  1  0.000  0.000  0.622  1.0
[/CIF]
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The material structure described by Zr2As3Se crystallizes in the tetragonal P4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one As(2), four equivalent As(1), and four equivalent Se(1) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to four equivalent As(1), four equivalent As(2), and one Se(1) atom. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(1) atoms. In the second As site, As(2) is bonded to one Zr(1) and four equivalent Zr(2) atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent As(2)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids. Se(1) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form distorted SeZr5 trigonal bipyramids that share corners with four equivalent Se(1)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   3.830
_cell_length_c   8.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.421
_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
  Zr  Zr0  1  0.500  0.500  0.737  1.0
  Zr  Zr1  1  0.000  0.000  0.265  1.0
  As  As2  1  0.500  0.000  1.000  1.0
  As  As3  1  0.000  0.500  1.000  1.0
  As  As4  1  0.500  0.500  0.377  1.0
  Se  Se5  1  0.000  0.000  0.622  1.0
[/CIF]
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