The material described by CaLaVFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one V(1), and one Fe(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 V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one V(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one V(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one V(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one V(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaLaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.526
_cell_length_b   7.704
_cell_length_c   5.594
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.809
_symmetry_Int_Tables_number   1
_cell_volume   238.138
_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  0.513  0.250  0.540  1.0
  Ca  Ca1  1  0.013  0.750  0.960  1.0
  La  La2  1  0.989  0.249  0.031  1.0
  La  La3  1  0.489  0.749  0.469  1.0
  V  V4  1  1.000  0.499  0.501  1.0
  V  V5  1  0.500  0.999  0.999  1.0
  Fe  Fe6  1  0.999  0.000  0.500  1.0
  Fe  Fe7  1  0.499  0.500  1.000  1.0
  O  O8  1  0.583  0.760  0.015  1.0
  O  O9  1  0.083  0.260  0.485  1.0
  O  O10  1  0.216  0.957  0.211  1.0
  O  O11  1  0.716  0.457  0.289  1.0
  O  O12  1  0.212  0.545  0.216  1.0
  O  O13  1  0.712  0.045  0.284  1.0
  O  O14  1  0.925  0.741  0.519  1.0
  O  O15  1  0.425  0.241  0.981  1.0
  O  O16  1  0.280  0.541  0.717  1.0
  O  O17  1  0.780  0.041  0.783  1.0
  O  O18  1  0.283  0.958  0.719  1.0
  O  O19  1  0.783  0.458  0.781  1.0
[/CIF]
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The material described by CaLaVFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one V(1), and one Fe(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 V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one V(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one V(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one V(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one V(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaLaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.526
_cell_length_b   7.704
_cell_length_c   5.594
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.809
_symmetry_Int_Tables_number   1
_cell_volume   238.138
_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  0.513  0.250  0.540  1.0
  Ca  Ca1  1  0.013  0.750  0.960  1.0
  La  La2  1  0.989  0.249  0.031  1.0
  La  La3  1  0.489  0.749  0.469  1.0
  V  V4  1  1.000  0.499  0.501  1.0
  V  V5  1  0.500  0.999  0.999  1.0
  Fe  Fe6  1  0.999  0.000  0.500  1.0
  Fe  Fe7  1  0.499  0.500  1.000  1.0
  O  O8  1  0.583  0.760  0.015  1.0
  O  O9  1  0.083  0.260  0.485  1.0
  O  O10  1  0.216  0.957  0.211  1.0
  O  O11  1  0.716  0.457  0.289  1.0
  O  O12  1  0.212  0.545  0.216  1.0
  O  O13  1  0.712  0.045  0.284  1.0
  O  O14  1  0.925  0.741  0.519  1.0
  O  O15  1  0.425  0.241  0.981  1.0
  O  O16  1  0.280  0.541  0.717  1.0
  O  O17  1  0.780  0.041  0.783  1.0
  O  O18  1  0.283  0.958  0.719  1.0
  O  O19  1  0.783  0.458  0.781  1.0
[/CIF]
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