The material described by CaLaCuGaO5 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one Ga(1)O4 tetrahedra, and  a cornercorner with one Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form GaO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Ga site, Ga(2) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form GaO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one La(1), one Cu(1), and one Ga(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Cu(1), and one Ga(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OCa2La2Cu2 octahedra that share corners with two equivalent O(3)Ca2La2Cu2 octahedra, corners with two equivalent O(6)Ca2Ga2 tetrahedra, corners with two equivalent O(5)La2Ga2 tetrahedra, edges with two equivalent O(3)Ca2La2Cu2 octahedra, and faces with four equivalent O(4)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OCa2La2Cu2 octahedra that share corners with two equivalent O(4)Ca2La2Cu2 octahedra, corners with two equivalent O(6)Ca2Ga2 tetrahedra, corners with two equivalent O(5)La2Ga2 tetrahedra, edges with two equivalent O(4)Ca2La2Cu2 octahedra, and faces with four equivalent O(3)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O(5) is bonded to two equivalent La(1), one Ga(1), and one Ga(2) atom to form distorted OLa2Ga2 tetrahedra that share corners with four equivalent O(3)Ca2La2Cu2 octahedra, corners with four equivalent O(4)Ca2La2Cu2 octahedra, and corners with two equivalent O(6)Ca2Ga2 tetrahedra. The corner-sharing octahedral tilt angles range from 24-76°. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one Ga(1), and one Ga(2) atom to form distorted OCa2Ga2 tetrahedra that share corners with four equivalent O(3)Ca2La2Cu2 octahedra, corners with four equivalent O(4)Ca2La2Cu2 octahedra, and corners with two equivalent O(5)La2Ga2 tetrahedra. The corner-sharing octahedral tilt angles range from 20-75°. is represented by the CIF card [CIF]
data_CaLaGaCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.949
_cell_length_b   8.949
_cell_length_c   5.307
_cell_angle_alpha   72.697
_cell_angle_beta   72.697
_cell_angle_gamma   128.853
_symmetry_Int_Tables_number   1
_cell_volume   239.916
_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
  Ca  Ca0  1  0.863  0.583  0.035  1.0
  Ca  Ca1  1  0.583  0.863  0.035  1.0
  La  La2  1  0.127  0.422  0.979  1.0
  La  La3  1  0.422  0.127  0.979  1.0
  Ga  Ga4  1  0.813  0.813  0.483  1.0
  Ga  Ga5  1  0.186  0.186  0.602  1.0
  Cu  Cu6  1  0.999  0.501  0.499  1.0
  Cu  Cu7  1  0.501  0.999  0.499  1.0
  O  O8  1  0.779  0.580  0.533  1.0
  O  O9  1  0.226  0.426  0.390  1.0
  O  O10  1  0.426  0.226  0.390  1.0
  O  O11  1  0.580  0.779  0.533  1.0
  O  O12  1  0.761  0.241  0.998  1.0
  O  O13  1  0.236  0.755  0.507  1.0
  O  O14  1  0.755  0.236  0.507  1.0
  O  O15  1  0.241  0.761  0.998  1.0
  O  O16  1  0.131  0.131  0.021  1.0
  O  O17  1  0.871  0.871  0.781  1.0
[/CIF]
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The material described by CaLaCuGaO5 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one Ga(1)O4 tetrahedra, and  a cornercorner with one Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form GaO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Ga site, Ga(2) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form GaO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one La(1), one Cu(1), and one Ga(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Cu(1), and one Ga(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OCa2La2Cu2 octahedra that share corners with two equivalent O(3)Ca2La2Cu2 octahedra, corners with two equivalent O(6)Ca2Ga2 tetrahedra, corners with two equivalent O(5)La2Ga2 tetrahedra, edges with two equivalent O(3)Ca2La2Cu2 octahedra, and faces with four equivalent O(4)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OCa2La2Cu2 octahedra that share corners with two equivalent O(4)Ca2La2Cu2 octahedra, corners with two equivalent O(6)Ca2Ga2 tetrahedra, corners with two equivalent O(5)La2Ga2 tetrahedra, edges with two equivalent O(4)Ca2La2Cu2 octahedra, and faces with four equivalent O(3)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O(5) is bonded to two equivalent La(1), one Ga(1), and one Ga(2) atom to form distorted OLa2Ga2 tetrahedra that share corners with four equivalent O(3)Ca2La2Cu2 octahedra, corners with four equivalent O(4)Ca2La2Cu2 octahedra, and corners with two equivalent O(6)Ca2Ga2 tetrahedra. The corner-sharing octahedral tilt angles range from 24-76°. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one Ga(1), and one Ga(2) atom to form distorted OCa2Ga2 tetrahedra that share corners with four equivalent O(3)Ca2La2Cu2 octahedra, corners with four equivalent O(4)Ca2La2Cu2 octahedra, and corners with two equivalent O(5)La2Ga2 tetrahedra. The corner-sharing octahedral tilt angles range from 20-75°. is represented by the CIF card [CIF]
data_CaLaGaCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.949
_cell_length_b   8.949
_cell_length_c   5.307
_cell_angle_alpha   72.697
_cell_angle_beta   72.697
_cell_angle_gamma   128.853
_symmetry_Int_Tables_number   1
_cell_volume   239.916
_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
  Ca  Ca0  1  0.863  0.583  0.035  1.0
  Ca  Ca1  1  0.583  0.863  0.035  1.0
  La  La2  1  0.127  0.422  0.979  1.0
  La  La3  1  0.422  0.127  0.979  1.0
  Ga  Ga4  1  0.813  0.813  0.483  1.0
  Ga  Ga5  1  0.186  0.186  0.602  1.0
  Cu  Cu6  1  0.999  0.501  0.499  1.0
  Cu  Cu7  1  0.501  0.999  0.499  1.0
  O  O8  1  0.779  0.580  0.533  1.0
  O  O9  1  0.226  0.426  0.390  1.0
  O  O10  1  0.426  0.226  0.390  1.0
  O  O11  1  0.580  0.779  0.533  1.0
  O  O12  1  0.761  0.241  0.998  1.0
  O  O13  1  0.236  0.755  0.507  1.0
  O  O14  1  0.755  0.236  0.507  1.0
  O  O15  1  0.241  0.761  0.998  1.0
  O  O16  1  0.131  0.131  0.021  1.0
  O  O17  1  0.871  0.871  0.781  1.0
[/CIF]
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