The crystal structure described by LaCaGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ga(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Ga(1) atoms to form distorted OCa2La2Ga2 octahedra that share corners with two equivalent O(1)Ca2La2Ga2 octahedra, corners with six equivalent O(3)Ca4LaGa octahedra, corners with six equivalent O(2)CaLa4Ga octahedra, edges with two equivalent O(1)Ca2La2Ga2 octahedra, faces with two equivalent O(3)Ca4LaGa octahedra, faces with two equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the second O site, O(2) is bonded to one Ca(1), four equivalent La(1), and one Ga(1) atom to form distorted OCaLa4Ga octahedra that share  a cornercorner with one O(3)Ca4LaGa octahedra, corners with four equivalent O(2)CaLa4Ga octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ca(1), one La(1), and one Ga(1) atom to form distorted OCa4LaGa octahedra that share  a cornercorner with one O(2)CaLa4Ga octahedra, corners with four equivalent O(3)Ca4LaGa octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF card [CIF]
data_CaLaGaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.752
_cell_length_b   6.752
_cell_length_c   6.752
_cell_angle_alpha   146.845
_cell_angle_beta   146.845
_cell_angle_gamma   47.593
_symmetry_Int_Tables_number   1
_cell_volume   91.695
_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
  Ca  Ca0  1  0.641  0.641  0.000  1.0
  La  La1  1  0.356  0.356  0.000  1.0
  Ga  Ga2  1  0.009  0.009  0.000  1.0
  O  O3  1  0.998  0.498  0.500  1.0
  O  O4  1  0.498  0.998  0.500  1.0
  O  O5  1  0.827  0.827  0.000  1.0
  O  O6  1  0.170  0.170  0.000  1.0
[/CIF]
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The crystal structure described by LaCaGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ga(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Ga(1) atoms to form distorted OCa2La2Ga2 octahedra that share corners with two equivalent O(1)Ca2La2Ga2 octahedra, corners with six equivalent O(3)Ca4LaGa octahedra, corners with six equivalent O(2)CaLa4Ga octahedra, edges with two equivalent O(1)Ca2La2Ga2 octahedra, faces with two equivalent O(3)Ca4LaGa octahedra, faces with two equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the second O site, O(2) is bonded to one Ca(1), four equivalent La(1), and one Ga(1) atom to form distorted OCaLa4Ga octahedra that share  a cornercorner with one O(3)Ca4LaGa octahedra, corners with four equivalent O(2)CaLa4Ga octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ca(1), one La(1), and one Ga(1) atom to form distorted OCa4LaGa octahedra that share  a cornercorner with one O(2)CaLa4Ga octahedra, corners with four equivalent O(3)Ca4LaGa octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF card [CIF]
data_CaLaGaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.752
_cell_length_b   6.752
_cell_length_c   6.752
_cell_angle_alpha   146.845
_cell_angle_beta   146.845
_cell_angle_gamma   47.593
_symmetry_Int_Tables_number   1
_cell_volume   91.695
_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
  Ca  Ca0  1  0.641  0.641  0.000  1.0
  La  La1  1  0.356  0.356  0.000  1.0
  Ga  Ga2  1  0.009  0.009  0.000  1.0
  O  O3  1  0.998  0.498  0.500  1.0
  O  O4  1  0.498  0.998  0.500  1.0
  O  O5  1  0.827  0.827  0.000  1.0
  O  O6  1  0.170  0.170  0.000  1.0
[/CIF]
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