The compound described by CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Ti(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ti(1)O4 tetrahedra and corners with three equivalent Al(1)O4 tetrahedra. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra and corners with three equivalent Ti(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one Al(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(2), one Ti(1), and one Al(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Cs(1), two equivalent Cs(2), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Cs(2), two equivalent Cs(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsTiAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.429
_cell_length_b   7.429
_cell_length_c   7.429
_cell_angle_alpha   133.863
_cell_angle_beta   103.855
_cell_angle_gamma   93.876
_symmetry_Int_Tables_number   1
_cell_volume   270.543
_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
  Cs  Cs0  1  0.452  0.952  0.500  1.0
  Cs  Cs1  1  0.048  0.048  0.000  1.0
  Ti  Ti2  1  0.469  0.669  0.801  1.0
  Ti  Ti3  1  0.868  0.669  0.199  1.0
  Al  Al4  1  0.643  0.331  0.312  1.0
  Al  Al5  1  0.019  0.331  0.688  1.0
  O  O6  1  0.019  0.497  0.012  1.0
  O  O7  1  0.019  0.007  0.523  1.0
  O  O8  1  0.485  0.497  0.477  1.0
  O  O9  1  0.485  0.007  0.988  1.0
  O  O10  1  0.748  0.497  0.251  1.0
  O  O11  1  0.246  0.497  0.749  1.0
  O  O12  1  0.825  0.325  0.500  1.0
  O  O13  1  0.675  0.675  0.000  1.0
[/CIF]
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The compound described by CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Ti(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ti(1)O4 tetrahedra and corners with three equivalent Al(1)O4 tetrahedra. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AlO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra and corners with three equivalent Ti(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one Al(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(2), one Ti(1), and one Al(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Cs(1), two equivalent Cs(2), and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Cs(2), two equivalent Cs(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsTiAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.429
_cell_length_b   7.429
_cell_length_c   7.429
_cell_angle_alpha   133.863
_cell_angle_beta   103.855
_cell_angle_gamma   93.876
_symmetry_Int_Tables_number   1
_cell_volume   270.543
_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
  Cs  Cs0  1  0.452  0.952  0.500  1.0
  Cs  Cs1  1  0.048  0.048  0.000  1.0
  Ti  Ti2  1  0.469  0.669  0.801  1.0
  Ti  Ti3  1  0.868  0.669  0.199  1.0
  Al  Al4  1  0.643  0.331  0.312  1.0
  Al  Al5  1  0.019  0.331  0.688  1.0
  O  O6  1  0.019  0.497  0.012  1.0
  O  O7  1  0.019  0.007  0.523  1.0
  O  O8  1  0.485  0.497  0.477  1.0
  O  O9  1  0.485  0.007  0.988  1.0
  O  O10  1  0.748  0.497  0.251  1.0
  O  O11  1  0.246  0.497  0.749  1.0
  O  O12  1  0.825  0.325  0.500  1.0
  O  O13  1  0.675  0.675  0.000  1.0
[/CIF]
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