The material structure described by CaLaVFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(12), one O(18), one O(3), one O(7), two equivalent O(10), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(2), one O(8), two equivalent O(14), and two equivalent O(9) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(17), one O(6), two equivalent O(15), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(16), one O(17), one O(18), one O(2), one O(3), one O(6), two equivalent O(15), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(17), one O(18), one O(3), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(16), one O(2), one O(7), one O(8), two equivalent O(14), and two equivalent O(9) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(14), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the second V site, V(2) is bonded to one O(17), one O(18), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the third V site, V(3) is bonded to one O(1), one O(13), one O(14), one O(15), one O(16), and one O(2) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(4), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(17), one O(18), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(3), one V(3), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(3), one V(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one V(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent La(1), one V(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(2), one V(2), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one La(2), one La(3), one V(1), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one La(3), one V(1), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent La(3), one Fe(1), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(2), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one La(3), one V(1), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one La(2), one La(3), one V(1), and one Fe(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(3), one V(3), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent La(3), one V(1), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent La(1), one V(3), and one Fe(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(3), one V(3), and one Fe(1) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(2), one V(2), and one Fe(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one V(2), and one Fe(2) atom. is represented by the CIF file [CIF]
data_CaLaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   5.466
_cell_length_c   12.523
_cell_angle_alpha   102.336
_cell_angle_beta   102.356
_cell_angle_gamma   90.931
_symmetry_Int_Tables_number   1
_cell_volume   356.098
_cell_formula_units_Z   3
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  0.921  0.405  0.834  1.0
  Ca  Ca1  1  0.589  0.071  0.167  1.0
  Ca  Ca2  1  0.255  0.741  0.502  1.0
  La  La3  1  0.744  0.253  0.497  1.0
  La  La4  1  0.412  0.922  0.831  1.0
  La  La5  1  0.079  0.587  0.165  1.0
  V  V6  1  0.000  0.999  1.000  1.0
  V  V7  1  0.832  0.831  0.666  1.0
  V  V8  1  0.165  0.165  0.333  1.0
  Fe  Fe9  1  0.665  0.664  0.332  1.0
  Fe  Fe10  1  0.333  0.332  0.666  1.0
  Fe  Fe11  1  0.500  0.499  0.999  1.0
  O  O12  1  0.346  0.457  0.324  1.0
  O  O13  1  0.472  0.976  0.337  1.0
  O  O14  1  0.014  0.122  0.656  1.0
  O  O15  1  0.736  0.718  0.501  1.0
  O  O16  1  0.928  0.948  0.834  1.0
  O  O17  1  0.140  0.644  0.669  1.0
  O  O18  1  0.185  0.694  0.992  1.0
  O  O19  1  0.696  0.810  0.990  1.0
  O  O20  1  0.593  0.614  0.166  1.0
  O  O21  1  0.403  0.385  0.832  1.0
  O  O22  1  0.304  0.188  0.012  1.0
  O  O23  1  0.811  0.302  0.003  1.0
  O  O24  1  0.857  0.352  0.326  1.0
  O  O25  1  0.069  0.053  0.166  1.0
  O  O26  1  0.261  0.281  0.499  1.0
  O  O27  1  0.989  0.875  0.346  1.0
  O  O28  1  0.525  0.020  0.659  1.0
  O  O29  1  0.657  0.541  0.679  1.0
[/CIF]
.
The material structure described by CaLaVFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(12), one O(18), one O(3), one O(7), two equivalent O(10), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(2), one O(8), two equivalent O(14), and two equivalent O(9) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(17), one O(6), two equivalent O(15), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(16), one O(17), one O(18), one O(2), one O(3), one O(6), two equivalent O(15), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(17), one O(18), one O(3), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(16), one O(2), one O(7), one O(8), two equivalent O(14), and two equivalent O(9) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(14), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the second V site, V(2) is bonded to one O(17), one O(18), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the third V site, V(3) is bonded to one O(1), one O(13), one O(14), one O(15), one O(16), and one O(2) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(4), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(17), one O(18), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(3), one V(3), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(3), one V(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one V(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent La(1), one V(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(2), one V(2), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one La(2), one La(3), one V(1), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one La(3), one V(1), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent La(3), one Fe(1), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(2), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one La(3), one V(1), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one La(2), one La(3), one V(1), and one Fe(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(3), one V(3), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent La(3), one V(1), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent La(1), one V(3), and one Fe(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(3), one V(3), and one Fe(1) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one La(2), one V(2), and one Fe(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one V(2), and one Fe(2) atom. is represented by the CIF file [CIF]
data_CaLaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   5.466
_cell_length_c   12.523
_cell_angle_alpha   102.336
_cell_angle_beta   102.356
_cell_angle_gamma   90.931
_symmetry_Int_Tables_number   1
_cell_volume   356.098
_cell_formula_units_Z   3
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  0.921  0.405  0.834  1.0
  Ca  Ca1  1  0.589  0.071  0.167  1.0
  Ca  Ca2  1  0.255  0.741  0.502  1.0
  La  La3  1  0.744  0.253  0.497  1.0
  La  La4  1  0.412  0.922  0.831  1.0
  La  La5  1  0.079  0.587  0.165  1.0
  V  V6  1  0.000  0.999  1.000  1.0
  V  V7  1  0.832  0.831  0.666  1.0
  V  V8  1  0.165  0.165  0.333  1.0
  Fe  Fe9  1  0.665  0.664  0.332  1.0
  Fe  Fe10  1  0.333  0.332  0.666  1.0
  Fe  Fe11  1  0.500  0.499  0.999  1.0
  O  O12  1  0.346  0.457  0.324  1.0
  O  O13  1  0.472  0.976  0.337  1.0
  O  O14  1  0.014  0.122  0.656  1.0
  O  O15  1  0.736  0.718  0.501  1.0
  O  O16  1  0.928  0.948  0.834  1.0
  O  O17  1  0.140  0.644  0.669  1.0
  O  O18  1  0.185  0.694  0.992  1.0
  O  O19  1  0.696  0.810  0.990  1.0
  O  O20  1  0.593  0.614  0.166  1.0
  O  O21  1  0.403  0.385  0.832  1.0
  O  O22  1  0.304  0.188  0.012  1.0
  O  O23  1  0.811  0.302  0.003  1.0
  O  O24  1  0.857  0.352  0.326  1.0
  O  O25  1  0.069  0.053  0.166  1.0
  O  O26  1  0.261  0.281  0.499  1.0
  O  O27  1  0.989  0.875  0.346  1.0
  O  O28  1  0.525  0.020  0.659  1.0
  O  O29  1  0.657  0.541  0.679  1.0
[/CIF]
.