The compound described by CaNb2Ga2(CuO4)3 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Ga(1)O6 octahedra. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ga(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ga(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form GaO6 octahedra that share corners with two equivalent Ga(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Cu(3), and two equivalent Ga(1) atoms to form distorted OCaGa2Cu tetrahedra that share corners with two equivalent O(2)CaNb2Cu tetrahedra, corners with four equivalent O(1)CaGa2Cu tetrahedra, and  an edgeedge with one O(2)CaNb2Cu tetrahedra. In the second O site, O(2) is bonded to one Ca(1), two equivalent Nb(1), and one Cu(3) atom to form distorted OCaNb2Cu tetrahedra that share corners with two equivalent O(1)CaGa2Cu tetrahedra, corners with four equivalent O(2)CaNb2Cu tetrahedra, and  an edgeedge with one O(1)CaGa2Cu tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Nb(1), one Cu(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Nb(1), one Cu(2), and one Ga(1) atom. is represented by the CIF file [CIF]
data_CaNb2Ga2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.576
_cell_length_b   6.546
_cell_length_c   6.576
_cell_angle_alpha   70.399
_cell_angle_beta   70.332
_cell_angle_gamma   109.327
_symmetry_Int_Tables_number   1
_cell_volume   217.394
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.500  0.000  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.500  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.827  0.522  0.305  1.0
  O  O9  1  0.173  0.478  0.695  1.0
  O  O10  1  0.826  0.130  0.696  1.0
  O  O11  1  0.174  0.870  0.304  1.0
  O  O12  1  0.693  0.171  0.131  1.0
  O  O13  1  0.307  0.829  0.869  1.0
  O  O14  1  0.302  0.171  0.521  1.0
  O  O15  1  0.698  0.829  0.479  1.0
  O  O16  1  0.479  0.304  0.827  1.0
  O  O17  1  0.521  0.696  0.173  1.0
  O  O18  1  0.869  0.696  0.825  1.0
  O  O19  1  0.131  0.304  0.175  1.0
[/CIF]
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The compound described by CaNb2Ga2(CuO4)3 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Nb(1)O6 octahedra and faces with four equivalent Ga(1)O6 octahedra. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ga(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ga(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form GaO6 octahedra that share corners with two equivalent Ga(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Cu(3), and two equivalent Ga(1) atoms to form distorted OCaGa2Cu tetrahedra that share corners with two equivalent O(2)CaNb2Cu tetrahedra, corners with four equivalent O(1)CaGa2Cu tetrahedra, and  an edgeedge with one O(2)CaNb2Cu tetrahedra. In the second O site, O(2) is bonded to one Ca(1), two equivalent Nb(1), and one Cu(3) atom to form distorted OCaNb2Cu tetrahedra that share corners with two equivalent O(1)CaGa2Cu tetrahedra, corners with four equivalent O(2)CaNb2Cu tetrahedra, and  an edgeedge with one O(1)CaGa2Cu tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Nb(1), one Cu(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Nb(1), one Cu(2), and one Ga(1) atom. is represented by the CIF file [CIF]
data_CaNb2Ga2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.576
_cell_length_b   6.546
_cell_length_c   6.576
_cell_angle_alpha   70.399
_cell_angle_beta   70.332
_cell_angle_gamma   109.327
_symmetry_Int_Tables_number   1
_cell_volume   217.394
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.500  0.000  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.500  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.827  0.522  0.305  1.0
  O  O9  1  0.173  0.478  0.695  1.0
  O  O10  1  0.826  0.130  0.696  1.0
  O  O11  1  0.174  0.870  0.304  1.0
  O  O12  1  0.693  0.171  0.131  1.0
  O  O13  1  0.307  0.829  0.869  1.0
  O  O14  1  0.302  0.171  0.521  1.0
  O  O15  1  0.698  0.829  0.479  1.0
  O  O16  1  0.479  0.304  0.827  1.0
  O  O17  1  0.521  0.696  0.173  1.0
  O  O18  1  0.869  0.696  0.825  1.0
  O  O19  1  0.131  0.304  0.175  1.0
[/CIF]
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