The material described by BaCdAs2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), two equivalent O(4), and three equivalent O(2) atoms. Cd(1) is bonded to one O(1), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form CdO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with four equivalent As(2)O4 tetrahedra, and  an edgeedge with one Cd(1)O6 octahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Cd(1)O6 octahedra and  a cornercorner with one As(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-62°. In the second As site, As(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form AsO4 tetrahedra that share corners with four equivalent Cd(1)O6 octahedra and  a cornercorner with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Cd(1), and one As(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one As(1) and one As(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cd(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Cd(1), and one As(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Cd(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Cd(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCdAs2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.923
_cell_length_b   7.471
_cell_length_c   7.901
_cell_angle_alpha   100.576
_cell_angle_beta   90.723
_cell_angle_gamma   97.349
_symmetry_Int_Tables_number   1
_cell_volume   340.648
_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
  Ba  Ba0  1  0.702  0.275  0.930  1.0
  Ba  Ba1  1  0.298  0.725  0.070  1.0
  Cd  Cd2  1  0.312  0.836  0.603  1.0
  Cd  Cd3  1  0.688  0.164  0.397  1.0
  As  As4  1  0.813  0.776  0.813  1.0
  As  As5  1  0.187  0.224  0.187  1.0
  As  As6  1  0.789  0.669  0.400  1.0
  As  As7  1  0.211  0.331  0.600  1.0
  O  O8  1  0.941  0.229  0.624  1.0
  O  O9  1  0.059  0.771  0.376  1.0
  O  O10  1  0.786  0.645  0.968  1.0
  O  O11  1  0.214  0.355  0.032  1.0
  O  O12  1  0.782  0.615  0.613  1.0
  O  O13  1  0.218  0.385  0.387  1.0
  O  O14  1  0.594  0.906  0.818  1.0
  O  O15  1  0.406  0.094  0.182  1.0
  O  O16  1  0.590  0.819  0.391  1.0
  O  O17  1  0.410  0.181  0.609  1.0
  O  O18  1  0.285  0.542  0.722  1.0
  O  O19  1  0.715  0.458  0.278  1.0
  O  O20  1  0.077  0.901  0.825  1.0
  O  O21  1  0.923  0.099  0.175  1.0
[/CIF]
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The material described by BaCdAs2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), two equivalent O(4), and three equivalent O(2) atoms. Cd(1) is bonded to one O(1), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form CdO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with four equivalent As(2)O4 tetrahedra, and  an edgeedge with one Cd(1)O6 octahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Cd(1)O6 octahedra and  a cornercorner with one As(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-62°. In the second As site, As(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form AsO4 tetrahedra that share corners with four equivalent Cd(1)O6 octahedra and  a cornercorner with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Cd(1), and one As(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to three equivalent Ba(1) and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one As(1) and one As(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cd(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Cd(1), and one As(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Cd(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Cd(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCdAs2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.923
_cell_length_b   7.471
_cell_length_c   7.901
_cell_angle_alpha   100.576
_cell_angle_beta   90.723
_cell_angle_gamma   97.349
_symmetry_Int_Tables_number   1
_cell_volume   340.648
_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
  Ba  Ba0  1  0.702  0.275  0.930  1.0
  Ba  Ba1  1  0.298  0.725  0.070  1.0
  Cd  Cd2  1  0.312  0.836  0.603  1.0
  Cd  Cd3  1  0.688  0.164  0.397  1.0
  As  As4  1  0.813  0.776  0.813  1.0
  As  As5  1  0.187  0.224  0.187  1.0
  As  As6  1  0.789  0.669  0.400  1.0
  As  As7  1  0.211  0.331  0.600  1.0
  O  O8  1  0.941  0.229  0.624  1.0
  O  O9  1  0.059  0.771  0.376  1.0
  O  O10  1  0.786  0.645  0.968  1.0
  O  O11  1  0.214  0.355  0.032  1.0
  O  O12  1  0.782  0.615  0.613  1.0
  O  O13  1  0.218  0.385  0.387  1.0
  O  O14  1  0.594  0.906  0.818  1.0
  O  O15  1  0.406  0.094  0.182  1.0
  O  O16  1  0.590  0.819  0.391  1.0
  O  O17  1  0.410  0.181  0.609  1.0
  O  O18  1  0.285  0.542  0.722  1.0
  O  O19  1  0.715  0.458  0.278  1.0
  O  O20  1  0.077  0.901  0.825  1.0
  O  O21  1  0.923  0.099  0.175  1.0
[/CIF]
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