The material described by BaZr(AsO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Zr(1), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. is represented by the CIF file [CIF]
data_BaZr(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   8.108
_cell_angle_alpha   87.800
_cell_angle_beta   87.800
_cell_angle_gamma   65.751
_symmetry_Int_Tables_number   1
_cell_volume   201.887
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.365  0.365  0.783  1.0
  As  As3  1  0.635  0.635  0.217  1.0
  O  O4  1  0.299  0.299  0.591  1.0
  O  O5  1  0.701  0.701  0.409  1.0
  O  O6  1  0.726  0.229  0.806  1.0
  O  O7  1  0.274  0.771  0.194  1.0
  O  O8  1  0.771  0.274  0.194  1.0
  O  O9  1  0.229  0.726  0.806  1.0
  O  O10  1  0.232  0.232  0.945  1.0
  O  O11  1  0.768  0.768  0.055  1.0
[/CIF]
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The material described by BaZr(AsO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Zr(1), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. is represented by the CIF file [CIF]
data_BaZr(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   8.108
_cell_angle_alpha   87.800
_cell_angle_beta   87.800
_cell_angle_gamma   65.751
_symmetry_Int_Tables_number   1
_cell_volume   201.887
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.365  0.365  0.783  1.0
  As  As3  1  0.635  0.635  0.217  1.0
  O  O4  1  0.299  0.299  0.591  1.0
  O  O5  1  0.701  0.701  0.409  1.0
  O  O6  1  0.726  0.229  0.806  1.0
  O  O7  1  0.274  0.771  0.194  1.0
  O  O8  1  0.771  0.274  0.194  1.0
  O  O9  1  0.229  0.726  0.806  1.0
  O  O10  1  0.232  0.232  0.945  1.0
  O  O11  1  0.768  0.768  0.055  1.0
[/CIF]
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