The crystal structure described by SrCaV4O12 crystallizes in the orthorhombic Cmmm space group. Sr(1) is bonded to four equivalent O(1); four equivalent O(2); and four O(3,3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. Ca(1) is bonded to four equivalent O(1); four equivalent O(2); and four O(4,4) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Ca(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent V(1) atoms. In the fifth O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent V(1) atoms. In the sixth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   7.546
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.907
_symmetry_Int_Tables_number   1
_cell_volume   214.176
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.000  0.500  0.251  1.0
  V  V3  1  0.000  0.500  0.749  1.0
  V  V4  1  0.500  0.000  0.251  1.0
  V  V5  1  0.500  0.000  0.749  1.0
  O  O6  1  0.237  0.237  0.251  1.0
  O  O7  1  0.237  0.237  0.749  1.0
  O  O8  1  0.763  0.763  0.749  1.0
  O  O9  1  0.763  0.763  0.251  1.0
  O  O10  1  0.736  0.264  0.251  1.0
  O  O11  1  0.736  0.264  0.749  1.0
  O  O12  1  0.264  0.736  0.749  1.0
  O  O13  1  0.264  0.736  0.251  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by SrCaV4O12 crystallizes in the orthorhombic Cmmm space group. Sr(1) is bonded to four equivalent O(1); four equivalent O(2); and four O(3,3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. Ca(1) is bonded to four equivalent O(1); four equivalent O(2); and four O(4,4) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Ca(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent V(1) atoms. In the fifth O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent V(1) atoms. In the sixth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   7.546
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.907
_symmetry_Int_Tables_number   1
_cell_volume   214.176
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.000  0.500  0.251  1.0
  V  V3  1  0.000  0.500  0.749  1.0
  V  V4  1  0.500  0.000  0.251  1.0
  V  V5  1  0.500  0.000  0.749  1.0
  O  O6  1  0.237  0.237  0.251  1.0
  O  O7  1  0.237  0.237  0.749  1.0
  O  O8  1  0.763  0.763  0.749  1.0
  O  O9  1  0.763  0.763  0.251  1.0
  O  O10  1  0.736  0.264  0.251  1.0
  O  O11  1  0.736  0.264  0.749  1.0
  O  O12  1  0.264  0.736  0.749  1.0
  O  O13  1  0.264  0.736  0.251  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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