The material structure described by Zr3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to two equivalent As(2) and three equivalent As(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent As(1) and three equivalent As(2) atoms to form edge-sharing ZrAs5 square pyramids. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent As(2) and three equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), and three equivalent Zr(3) atoms. In the second As site, As(2) is bonded to two equivalent Zr(1), two equivalent Zr(3), and three equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing AsZr7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.588
_cell_length_b   3.764
_cell_length_c   10.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.415
_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  0.215  0.250  0.204  1.0
  Zr  Zr1  1  0.285  0.750  0.704  1.0
  Zr  Zr2  1  0.715  0.250  0.296  1.0
  Zr  Zr3  1  0.785  0.750  0.796  1.0
  Zr  Zr4  1  0.124  0.750  0.433  1.0
  Zr  Zr5  1  0.376  0.250  0.933  1.0
  Zr  Zr6  1  0.624  0.750  0.067  1.0
  Zr  Zr7  1  0.876  0.250  0.567  1.0
  Zr  Zr8  1  0.044  0.250  0.875  1.0
  Zr  Zr9  1  0.456  0.750  0.375  1.0
  Zr  Zr10  1  0.544  0.250  0.625  1.0
  Zr  Zr11  1  0.956  0.750  0.125  1.0
  As  As12  1  0.306  0.250  0.499  1.0
  As  As13  1  0.194  0.750  0.999  1.0
  As  As14  1  0.694  0.750  0.501  1.0
  As  As15  1  0.806  0.250  0.001  1.0
  As  As16  1  0.972  0.250  0.321  1.0
  As  As17  1  0.528  0.750  0.821  1.0
  As  As18  1  0.472  0.250  0.179  1.0
  As  As19  1  0.028  0.750  0.679  1.0
[/CIF]
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The material structure described by Zr3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to two equivalent As(2) and three equivalent As(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent As(1) and three equivalent As(2) atoms to form edge-sharing ZrAs5 square pyramids. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent As(2) and three equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), and three equivalent Zr(3) atoms. In the second As site, As(2) is bonded to two equivalent Zr(1), two equivalent Zr(3), and three equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing AsZr7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.588
_cell_length_b   3.764
_cell_length_c   10.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.415
_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  0.215  0.250  0.204  1.0
  Zr  Zr1  1  0.285  0.750  0.704  1.0
  Zr  Zr2  1  0.715  0.250  0.296  1.0
  Zr  Zr3  1  0.785  0.750  0.796  1.0
  Zr  Zr4  1  0.124  0.750  0.433  1.0
  Zr  Zr5  1  0.376  0.250  0.933  1.0
  Zr  Zr6  1  0.624  0.750  0.067  1.0
  Zr  Zr7  1  0.876  0.250  0.567  1.0
  Zr  Zr8  1  0.044  0.250  0.875  1.0
  Zr  Zr9  1  0.456  0.750  0.375  1.0
  Zr  Zr10  1  0.544  0.250  0.625  1.0
  Zr  Zr11  1  0.956  0.750  0.125  1.0
  As  As12  1  0.306  0.250  0.499  1.0
  As  As13  1  0.194  0.750  0.999  1.0
  As  As14  1  0.694  0.750  0.501  1.0
  As  As15  1  0.806  0.250  0.001  1.0
  As  As16  1  0.972  0.250  0.321  1.0
  As  As17  1  0.528  0.750  0.821  1.0
  As  As18  1  0.472  0.250  0.179  1.0
  As  As19  1  0.028  0.750  0.679  1.0
[/CIF]
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