The material described by Sr3CaV4O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(1)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. Ca(1) is bonded to two equivalent O(4), two equivalent O(5), and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(2)O6 octahedra, and faces with four equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third V site, V(3) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent V(3) atoms to form distorted corner-sharing OSr2Ca2V2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sr3CaV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.906
_cell_length_b   5.499
_cell_length_c   10.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.150
_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  0.500  0.000  0.249  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.500  0.000  0.751  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.500  0.752  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.248  1.0
  O  O8  1  0.000  0.249  0.625  1.0
  O  O9  1  0.000  0.747  0.876  1.0
  O  O10  1  0.000  0.253  0.124  1.0
  O  O11  1  0.000  0.751  0.375  1.0
  O  O12  1  0.000  0.249  0.375  1.0
  O  O13  1  0.000  0.751  0.625  1.0
  O  O14  1  0.000  0.253  0.876  1.0
  O  O15  1  0.000  0.747  0.124  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.500  0.752  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.500  0.500  0.248  1.0
[/CIF]
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The material described by Sr3CaV4O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(1)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. Ca(1) is bonded to two equivalent O(4), two equivalent O(5), and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(2)O6 octahedra, and faces with four equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third V site, V(3) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent V(3) atoms to form distorted corner-sharing OSr2Ca2V2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sr3CaV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.906
_cell_length_b   5.499
_cell_length_c   10.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.150
_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  0.500  0.000  0.249  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.500  0.000  0.751  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.500  0.752  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  V  V7  1  0.000  0.500  0.248  1.0
  O  O8  1  0.000  0.249  0.625  1.0
  O  O9  1  0.000  0.747  0.876  1.0
  O  O10  1  0.000  0.253  0.124  1.0
  O  O11  1  0.000  0.751  0.375  1.0
  O  O12  1  0.000  0.249  0.375  1.0
  O  O13  1  0.000  0.751  0.625  1.0
  O  O14  1  0.000  0.253  0.876  1.0
  O  O15  1  0.000  0.747  0.124  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.500  0.752  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.500  0.500  0.248  1.0
[/CIF]
.