The material described by Zr3(AsO5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms to form ZrO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra and corners with two equivalent As(2)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and corners with three equivalent As(2)O4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-51°. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zr(2) and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(2) and one As(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one As(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Zr(2) and one As(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(2) and one As(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zr(1) and one O(10) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one O(9) atom. is represented by the CIF file [CIF]
data_Zr3(AsO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   9.040
_cell_length_c   9.558
_cell_angle_alpha   110.724
_cell_angle_beta   91.466
_cell_angle_gamma   91.125
_symmetry_Int_Tables_number   1
_cell_volume   458.074
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.729  0.273  0.576  1.0
  Zr  Zr2  1  0.271  0.727  0.424  1.0
  As  As3  1  0.244  0.129  0.707  1.0
  As  As4  1  0.756  0.871  0.293  1.0
  As  As5  1  0.795  0.685  0.655  1.0
  As  As6  1  0.205  0.315  0.345  1.0
  O  O7  1  0.193  0.072  0.859  1.0
  O  O8  1  0.807  0.928  0.141  1.0
  O  O9  1  0.515  0.223  0.735  1.0
  O  O10  1  0.485  0.777  0.265  1.0
  O  O11  1  0.240  0.966  0.549  1.0
  O  O12  1  0.760  0.034  0.451  1.0
  O  O13  1  0.027  0.257  0.705  1.0
  O  O14  1  0.973  0.743  0.295  1.0
  O  O15  1  0.417  0.275  0.454  1.0
  O  O16  1  0.583  0.725  0.546  1.0
  O  O17  1  0.724  0.520  0.694  1.0
  O  O18  1  0.276  0.480  0.306  1.0
  O  O19  1  0.812  0.840  0.827  1.0
  O  O20  1  0.188  0.160  0.173  1.0
  O  O21  1  0.068  0.675  0.584  1.0
  O  O22  1  0.932  0.325  0.416  1.0
  O  O23  1  0.269  0.794  0.985  1.0
  O  O24  1  0.731  0.206  0.015  1.0
  O  O25  1  0.766  0.350  0.054  1.0
  O  O26  1  0.234  0.650  0.946  1.0
[/CIF]
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The material described by Zr3(AsO5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms to form ZrO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra and corners with two equivalent As(2)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and corners with three equivalent As(2)O4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-51°. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zr(2) and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(2) and one As(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one As(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Zr(2) and one As(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(2) and one As(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zr(1) and one O(10) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one O(9) atom. is represented by the CIF file [CIF]
data_Zr3(AsO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   9.040
_cell_length_c   9.558
_cell_angle_alpha   110.724
_cell_angle_beta   91.466
_cell_angle_gamma   91.125
_symmetry_Int_Tables_number   1
_cell_volume   458.074
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.729  0.273  0.576  1.0
  Zr  Zr2  1  0.271  0.727  0.424  1.0
  As  As3  1  0.244  0.129  0.707  1.0
  As  As4  1  0.756  0.871  0.293  1.0
  As  As5  1  0.795  0.685  0.655  1.0
  As  As6  1  0.205  0.315  0.345  1.0
  O  O7  1  0.193  0.072  0.859  1.0
  O  O8  1  0.807  0.928  0.141  1.0
  O  O9  1  0.515  0.223  0.735  1.0
  O  O10  1  0.485  0.777  0.265  1.0
  O  O11  1  0.240  0.966  0.549  1.0
  O  O12  1  0.760  0.034  0.451  1.0
  O  O13  1  0.027  0.257  0.705  1.0
  O  O14  1  0.973  0.743  0.295  1.0
  O  O15  1  0.417  0.275  0.454  1.0
  O  O16  1  0.583  0.725  0.546  1.0
  O  O17  1  0.724  0.520  0.694  1.0
  O  O18  1  0.276  0.480  0.306  1.0
  O  O19  1  0.812  0.840  0.827  1.0
  O  O20  1  0.188  0.160  0.173  1.0
  O  O21  1  0.068  0.675  0.584  1.0
  O  O22  1  0.932  0.325  0.416  1.0
  O  O23  1  0.269  0.794  0.985  1.0
  O  O24  1  0.731  0.206  0.015  1.0
  O  O25  1  0.766  0.350  0.054  1.0
  O  O26  1  0.234  0.650  0.946  1.0
[/CIF]
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