The material described by SrZr4(AsO4)6 crystallizes in the trigonal R-3 space group. Sr(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(4) 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(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. There are four 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 150 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(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(1), one Zr(2), and one As(1) atom. is represented by the CIF card [CIF]
data_SrZr4(AsO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.175
_cell_length_b   9.175
_cell_length_c   9.692
_cell_angle_alpha   61.752
_cell_angle_beta   61.752
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   591.696
_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
  Sr  Sr0  1  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.145  0.145  0.566  1.0
  Zr  Zr2  1  0.855  0.855  0.434  1.0
  Zr  Zr3  1  0.646  0.646  0.061  1.0
  Zr  Zr4  1  0.354  0.354  0.939  1.0
  As  As5  1  0.962  0.252  0.254  1.0
  As  As6  1  0.252  0.531  0.254  1.0
  As  As7  1  0.531  0.962  0.254  1.0
  As  As8  1  0.038  0.748  0.746  1.0
  As  As9  1  0.748  0.469  0.746  1.0
  As  As10  1  0.469  0.038  0.746  1.0
  O  O11  1  0.984  0.268  0.412  1.0
  O  O12  1  0.268  0.337  0.412  1.0
  O  O13  1  0.337  0.984  0.412  1.0
  O  O14  1  0.016  0.732  0.588  1.0
  O  O15  1  0.732  0.663  0.588  1.0
  O  O16  1  0.663  0.016  0.588  1.0
  O  O17  1  0.496  0.876  0.928  1.0
  O  O18  1  0.876  0.700  0.928  1.0
  O  O19  1  0.700  0.496  0.928  1.0
  O  O20  1  0.504  0.124  0.072  1.0
  O  O21  1  0.124  0.300  0.072  1.0
  O  O22  1  0.300  0.504  0.072  1.0
  O  O23  1  0.028  0.952  0.709  1.0
  O  O24  1  0.952  0.310  0.709  1.0
  O  O25  1  0.310  0.028  0.709  1.0
  O  O26  1  0.972  0.048  0.291  1.0
  O  O27  1  0.048  0.690  0.291  1.0
  O  O28  1  0.690  0.972  0.291  1.0
  O  O29  1  0.594  0.756  0.242  1.0
  O  O30  1  0.756  0.408  0.242  1.0
  O  O31  1  0.408  0.594  0.242  1.0
  O  O32  1  0.406  0.244  0.758  1.0
  O  O33  1  0.244  0.592  0.758  1.0
  O  O34  1  0.592  0.406  0.758  1.0
[/CIF]
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The material described by SrZr4(AsO4)6 crystallizes in the trigonal R-3 space group. Sr(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(4) 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(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. There are four 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 150 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(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(1), one Zr(2), and one As(1) atom. is represented by the CIF card [CIF]
data_SrZr4(AsO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.175
_cell_length_b   9.175
_cell_length_c   9.692
_cell_angle_alpha   61.752
_cell_angle_beta   61.752
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   591.696
_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
  Sr  Sr0  1  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.145  0.145  0.566  1.0
  Zr  Zr2  1  0.855  0.855  0.434  1.0
  Zr  Zr3  1  0.646  0.646  0.061  1.0
  Zr  Zr4  1  0.354  0.354  0.939  1.0
  As  As5  1  0.962  0.252  0.254  1.0
  As  As6  1  0.252  0.531  0.254  1.0
  As  As7  1  0.531  0.962  0.254  1.0
  As  As8  1  0.038  0.748  0.746  1.0
  As  As9  1  0.748  0.469  0.746  1.0
  As  As10  1  0.469  0.038  0.746  1.0
  O  O11  1  0.984  0.268  0.412  1.0
  O  O12  1  0.268  0.337  0.412  1.0
  O  O13  1  0.337  0.984  0.412  1.0
  O  O14  1  0.016  0.732  0.588  1.0
  O  O15  1  0.732  0.663  0.588  1.0
  O  O16  1  0.663  0.016  0.588  1.0
  O  O17  1  0.496  0.876  0.928  1.0
  O  O18  1  0.876  0.700  0.928  1.0
  O  O19  1  0.700  0.496  0.928  1.0
  O  O20  1  0.504  0.124  0.072  1.0
  O  O21  1  0.124  0.300  0.072  1.0
  O  O22  1  0.300  0.504  0.072  1.0
  O  O23  1  0.028  0.952  0.709  1.0
  O  O24  1  0.952  0.310  0.709  1.0
  O  O25  1  0.310  0.028  0.709  1.0
  O  O26  1  0.972  0.048  0.291  1.0
  O  O27  1  0.048  0.690  0.291  1.0
  O  O28  1  0.690  0.972  0.291  1.0
  O  O29  1  0.594  0.756  0.242  1.0
  O  O30  1  0.756  0.408  0.242  1.0
  O  O31  1  0.408  0.594  0.242  1.0
  O  O32  1  0.406  0.244  0.758  1.0
  O  O33  1  0.244  0.592  0.758  1.0
  O  O34  1  0.592  0.406  0.758  1.0
[/CIF]
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