The structure described by Zr7As4 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(4) atoms. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to two equivalent As(2) and two equivalent As(3) atoms. In the third Zr site, Zr(3) is bonded in a 4-coordinate geometry to one As(2), two equivalent As(1), and two equivalent As(4) atoms. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to one As(1), one As(3), and two equivalent As(2) atoms. In the fifth Zr site, Zr(5) is bonded to one As(4), two equivalent As(1), and two equivalent As(3) atoms to form a mixture of distorted corner, edge, and face-sharing ZrAs5 trigonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 5-coordinate geometry to two equivalent As(4) and three equivalent As(1) atoms. In the seventh Zr site, Zr(7) is bonded to one As(4), two equivalent As(2), and two equivalent As(3) atoms to form a mixture of distorted corner, edge, and face-sharing ZrAs5 trigonal bipyramids. In the eighth Zr site, Zr(8) is bonded in a 5-coordinate geometry to two equivalent As(3) and three equivalent As(2) atoms. There are four inequivalent As sites. In the first As site, As(3) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(4), two equivalent Zr(5), two equivalent Zr(7), and two equivalent Zr(8) atoms. In the second As site, As(4) is bonded to one Zr(1), one Zr(5), one Zr(7), two equivalent Zr(3), and two equivalent Zr(6) atoms to form a mixture of distorted corner and edge-sharing AsZr7 pentagonal bipyramids. In the third As site, As(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(3), two equivalent Zr(5), and three equivalent Zr(6) atoms. In the fourth As site, As(2) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Zr(7), and three equivalent Zr(8) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr7As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.705
_cell_length_b   8.331
_cell_length_c   15.136
_cell_angle_alpha   104.521
_cell_angle_beta   90.000
_cell_angle_gamma   102.849
_symmetry_Int_Tables_number   1
_cell_volume   440.254
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.000  0.500  1.0
  Zr  Zr2  1  0.430  0.860  0.834  1.0
  Zr  Zr3  1  0.570  0.140  0.166  1.0
  Zr  Zr4  1  0.195  0.390  0.308  1.0
  Zr  Zr5  1  0.805  0.610  0.692  1.0
  Zr  Zr6  1  0.206  0.411  0.796  1.0
  Zr  Zr7  1  0.794  0.589  0.204  1.0
  Zr  Zr8  1  0.338  0.677  0.033  1.0
  Zr  Zr9  1  0.662  0.323  0.967  1.0
  Zr  Zr10  1  0.003  0.006  0.664  1.0
  Zr  Zr11  1  0.997  0.994  0.336  1.0
  Zr  Zr12  1  0.179  0.359  0.544  1.0
  Zr  Zr13  1  0.821  0.641  0.456  1.0
  As  As14  1  0.178  0.357  0.109  1.0
  As  As15  1  0.822  0.643  0.891  1.0
  As  As16  1  0.372  0.745  0.600  1.0
  As  As17  1  0.628  0.255  0.400  1.0
  As  As18  1  0.370  0.740  0.340  1.0
  As  As19  1  0.630  0.260  0.660  1.0
  As  As20  1  0.062  0.124  0.850  1.0
  As  As21  1  0.938  0.876  0.150  1.0
[/CIF]
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The structure described by Zr7As4 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(4) atoms. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to two equivalent As(2) and two equivalent As(3) atoms. In the third Zr site, Zr(3) is bonded in a 4-coordinate geometry to one As(2), two equivalent As(1), and two equivalent As(4) atoms. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to one As(1), one As(3), and two equivalent As(2) atoms. In the fifth Zr site, Zr(5) is bonded to one As(4), two equivalent As(1), and two equivalent As(3) atoms to form a mixture of distorted corner, edge, and face-sharing ZrAs5 trigonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 5-coordinate geometry to two equivalent As(4) and three equivalent As(1) atoms. In the seventh Zr site, Zr(7) is bonded to one As(4), two equivalent As(2), and two equivalent As(3) atoms to form a mixture of distorted corner, edge, and face-sharing ZrAs5 trigonal bipyramids. In the eighth Zr site, Zr(8) is bonded in a 5-coordinate geometry to two equivalent As(3) and three equivalent As(2) atoms. There are four inequivalent As sites. In the first As site, As(3) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(4), two equivalent Zr(5), two equivalent Zr(7), and two equivalent Zr(8) atoms. In the second As site, As(4) is bonded to one Zr(1), one Zr(5), one Zr(7), two equivalent Zr(3), and two equivalent Zr(6) atoms to form a mixture of distorted corner and edge-sharing AsZr7 pentagonal bipyramids. In the third As site, As(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(3), two equivalent Zr(5), and three equivalent Zr(6) atoms. In the fourth As site, As(2) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Zr(7), and three equivalent Zr(8) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr7As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.705
_cell_length_b   8.331
_cell_length_c   15.136
_cell_angle_alpha   104.521
_cell_angle_beta   90.000
_cell_angle_gamma   102.849
_symmetry_Int_Tables_number   1
_cell_volume   440.254
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.000  0.500  1.0
  Zr  Zr2  1  0.430  0.860  0.834  1.0
  Zr  Zr3  1  0.570  0.140  0.166  1.0
  Zr  Zr4  1  0.195  0.390  0.308  1.0
  Zr  Zr5  1  0.805  0.610  0.692  1.0
  Zr  Zr6  1  0.206  0.411  0.796  1.0
  Zr  Zr7  1  0.794  0.589  0.204  1.0
  Zr  Zr8  1  0.338  0.677  0.033  1.0
  Zr  Zr9  1  0.662  0.323  0.967  1.0
  Zr  Zr10  1  0.003  0.006  0.664  1.0
  Zr  Zr11  1  0.997  0.994  0.336  1.0
  Zr  Zr12  1  0.179  0.359  0.544  1.0
  Zr  Zr13  1  0.821  0.641  0.456  1.0
  As  As14  1  0.178  0.357  0.109  1.0
  As  As15  1  0.822  0.643  0.891  1.0
  As  As16  1  0.372  0.745  0.600  1.0
  As  As17  1  0.628  0.255  0.400  1.0
  As  As18  1  0.370  0.740  0.340  1.0
  As  As19  1  0.630  0.260  0.660  1.0
  As  As20  1  0.062  0.124  0.850  1.0
  As  As21  1  0.938  0.876  0.150  1.0
[/CIF]
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