The compound described by SrCa3V4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 18-26°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Ca(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCa3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   5.419
_cell_length_c   7.847
_cell_angle_alpha   90.002
_cell_angle_beta   89.999
_cell_angle_gamma   90.065
_symmetry_Int_Tables_number   1
_cell_volume   229.174
_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  0.519  0.503  0.750  1.0
  Ca  Ca1  1  0.029  0.002  0.750  1.0
  Ca  Ca2  1  0.470  0.498  0.250  1.0
  Ca  Ca3  1  0.972  0.997  0.250  1.0
  V  V4  1  0.999  0.500  0.497  1.0
  V  V5  1  0.500  0.998  0.497  1.0
  V  V6  1  0.999  0.500  0.003  1.0
  V  V7  1  0.500  0.998  0.003  1.0
  O  O8  1  0.005  0.436  0.750  1.0
  O  O9  1  0.472  0.043  0.750  1.0
  O  O10  1  0.001  0.564  0.250  1.0
  O  O11  1  0.526  0.936  0.250  1.0
  O  O12  1  0.278  0.706  0.984  1.0
  O  O13  1  0.278  0.706  0.516  1.0
  O  O14  1  0.784  0.802  0.534  1.0
  O  O15  1  0.784  0.802  0.966  1.0
  O  O16  1  0.719  0.299  0.470  1.0
  O  O17  1  0.719  0.299  0.029  1.0
  O  O18  1  0.222  0.205  0.037  1.0
  O  O19  1  0.222  0.205  0.463  1.0
[/CIF]
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The compound described by SrCa3V4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 18-26°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Ca(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCa3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   5.419
_cell_length_c   7.847
_cell_angle_alpha   90.002
_cell_angle_beta   89.999
_cell_angle_gamma   90.065
_symmetry_Int_Tables_number   1
_cell_volume   229.174
_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  0.519  0.503  0.750  1.0
  Ca  Ca1  1  0.029  0.002  0.750  1.0
  Ca  Ca2  1  0.470  0.498  0.250  1.0
  Ca  Ca3  1  0.972  0.997  0.250  1.0
  V  V4  1  0.999  0.500  0.497  1.0
  V  V5  1  0.500  0.998  0.497  1.0
  V  V6  1  0.999  0.500  0.003  1.0
  V  V7  1  0.500  0.998  0.003  1.0
  O  O8  1  0.005  0.436  0.750  1.0
  O  O9  1  0.472  0.043  0.750  1.0
  O  O10  1  0.001  0.564  0.250  1.0
  O  O11  1  0.526  0.936  0.250  1.0
  O  O12  1  0.278  0.706  0.984  1.0
  O  O13  1  0.278  0.706  0.516  1.0
  O  O14  1  0.784  0.802  0.534  1.0
  O  O15  1  0.784  0.802  0.966  1.0
  O  O16  1  0.719  0.299  0.470  1.0
  O  O17  1  0.719  0.299  0.029  1.0
  O  O18  1  0.222  0.205  0.037  1.0
  O  O19  1  0.222  0.205  0.463  1.0
[/CIF]
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