The compound described by BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form corner-sharing AlO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Al(2), and one O(4) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one Al(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(6) atom. In the sixth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   9.643
_cell_length_c   11.097
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.054
_cell_formula_units_Z   4
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  0.642  0.959  0.330  1.0
  Ba  Ba1  1  0.358  0.041  0.830  1.0
  Ba  Ba2  1  0.858  0.459  0.830  1.0
  Ba  Ba3  1  0.142  0.541  0.330  1.0
  Al  Al4  1  0.618  0.657  0.145  1.0
  Al  Al5  1  0.382  0.343  0.645  1.0
  Al  Al6  1  0.882  0.157  0.645  1.0
  Al  Al7  1  0.118  0.843  0.145  1.0
  Al  Al8  1  0.661  0.323  0.217  1.0
  Al  Al9  1  0.339  0.677  0.717  1.0
  Al  Al10  1  0.839  0.823  0.717  1.0
  Al  Al11  1  0.161  0.177  0.217  1.0
  O  O12  1  0.593  0.497  0.223  1.0
  O  O13  1  0.407  0.503  0.723  1.0
  O  O14  1  0.907  0.997  0.723  1.0
  O  O15  1  0.093  0.003  0.223  1.0
  O  O16  1  0.630  0.593  0.996  1.0
  O  O17  1  0.370  0.407  0.496  1.0
  O  O18  1  0.870  0.093  0.496  1.0
  O  O19  1  0.130  0.907  0.996  1.0
  O  O20  1  0.371  0.753  0.195  1.0
  O  O21  1  0.629  0.247  0.695  1.0
  O  O22  1  0.129  0.253  0.695  1.0
  O  O23  1  0.871  0.747  0.195  1.0
  O  O24  1  0.667  0.143  0.025  1.0
  O  O25  1  0.333  0.857  0.525  1.0
  O  O26  1  0.833  0.643  0.525  1.0
  O  O27  1  0.167  0.357  0.025  1.0
  O  O28  1  0.447  0.208  0.266  1.0
  O  O29  1  0.553  0.792  0.766  1.0
  O  O30  1  0.053  0.708  0.766  1.0
  O  O31  1  0.947  0.292  0.266  1.0
  O  O32  1  0.826  0.779  0.545  1.0
  O  O33  1  0.174  0.221  0.045  1.0
  O  O34  1  0.674  0.279  0.045  1.0
  O  O35  1  0.326  0.721  0.545  1.0
[/CIF]
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The compound described by BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form corner-sharing AlO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Al(2), and one O(4) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one Al(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1) and one O(6) atom. In the sixth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   9.643
_cell_length_c   11.097
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   607.054
_cell_formula_units_Z   4
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  0.642  0.959  0.330  1.0
  Ba  Ba1  1  0.358  0.041  0.830  1.0
  Ba  Ba2  1  0.858  0.459  0.830  1.0
  Ba  Ba3  1  0.142  0.541  0.330  1.0
  Al  Al4  1  0.618  0.657  0.145  1.0
  Al  Al5  1  0.382  0.343  0.645  1.0
  Al  Al6  1  0.882  0.157  0.645  1.0
  Al  Al7  1  0.118  0.843  0.145  1.0
  Al  Al8  1  0.661  0.323  0.217  1.0
  Al  Al9  1  0.339  0.677  0.717  1.0
  Al  Al10  1  0.839  0.823  0.717  1.0
  Al  Al11  1  0.161  0.177  0.217  1.0
  O  O12  1  0.593  0.497  0.223  1.0
  O  O13  1  0.407  0.503  0.723  1.0
  O  O14  1  0.907  0.997  0.723  1.0
  O  O15  1  0.093  0.003  0.223  1.0
  O  O16  1  0.630  0.593  0.996  1.0
  O  O17  1  0.370  0.407  0.496  1.0
  O  O18  1  0.870  0.093  0.496  1.0
  O  O19  1  0.130  0.907  0.996  1.0
  O  O20  1  0.371  0.753  0.195  1.0
  O  O21  1  0.629  0.247  0.695  1.0
  O  O22  1  0.129  0.253  0.695  1.0
  O  O23  1  0.871  0.747  0.195  1.0
  O  O24  1  0.667  0.143  0.025  1.0
  O  O25  1  0.333  0.857  0.525  1.0
  O  O26  1  0.833  0.643  0.525  1.0
  O  O27  1  0.167  0.357  0.025  1.0
  O  O28  1  0.447  0.208  0.266  1.0
  O  O29  1  0.553  0.792  0.766  1.0
  O  O30  1  0.053  0.708  0.766  1.0
  O  O31  1  0.947  0.292  0.266  1.0
  O  O32  1  0.826  0.779  0.545  1.0
  O  O33  1  0.174  0.221  0.045  1.0
  O  O34  1  0.674  0.279  0.045  1.0
  O  O35  1  0.326  0.721  0.545  1.0
[/CIF]
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