The compound described by SrCa3Hf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Ca site, Ca(2) 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. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) 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 HfO6 octahedra. The corner-sharing octahedral tilt angles range from 27-34°. In the second Hf site, Hf(2) 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 HfO6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Hf(2) atoms. In the second O site, O(2) is bonded to one Sr(1), one Ca(1), and two equivalent Hf(1) atoms to form distorted corner-sharing OSrCaHf2 tetrahedra. In the third O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Hf(2) atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), and two equivalent Hf(1) atoms to form distorted OCa2Hf2 tetrahedra that share corners with two equivalent O(3)Ca2Hf2 tetrahedra and corners with two equivalent O(2)SrCaHf2 tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one Hf(1), and one Hf(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(2), one Hf(1), and one Hf(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Hf(1), and one Hf(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one Hf(1), and one Hf(2) atom. is represented by the CIF card [CIF]
data_SrCa3Hf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.085
_cell_length_b   5.647
_cell_length_c   5.792
_cell_angle_alpha   89.974
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.420
_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  0.489  0.541  1.0
  Ca  Ca1  1  0.500  0.012  0.045  1.0
  Ca  Ca2  1  0.000  0.512  0.455  1.0
  Ca  Ca3  1  0.000  0.990  0.956  1.0
  Hf  Hf4  1  0.248  0.000  0.500  1.0
  Hf  Hf5  1  0.752  0.499  0.000  1.0
  Hf  Hf6  1  0.752  0.000  0.500  1.0
  Hf  Hf7  1  0.248  0.499  0.000  1.0
  O  O8  1  0.500  0.599  0.979  1.0
  O  O9  1  0.500  0.921  0.466  1.0
  O  O10  1  0.000  0.402  0.031  1.0
  O  O11  1  0.000  0.101  0.534  1.0
  O  O12  1  0.300  0.201  0.797  1.0
  O  O13  1  0.705  0.290  0.288  1.0
  O  O14  1  0.804  0.794  0.207  1.0
  O  O15  1  0.196  0.703  0.704  1.0
  O  O16  1  0.196  0.794  0.207  1.0
  O  O17  1  0.804  0.703  0.704  1.0
  O  O18  1  0.700  0.201  0.797  1.0
  O  O19  1  0.295  0.290  0.288  1.0
[/CIF]
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The compound described by SrCa3Hf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Ca site, Ca(2) 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. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) 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 HfO6 octahedra. The corner-sharing octahedral tilt angles range from 27-34°. In the second Hf site, Hf(2) 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 HfO6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Hf(2) atoms. In the second O site, O(2) is bonded to one Sr(1), one Ca(1), and two equivalent Hf(1) atoms to form distorted corner-sharing OSrCaHf2 tetrahedra. In the third O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Hf(2) atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), and two equivalent Hf(1) atoms to form distorted OCa2Hf2 tetrahedra that share corners with two equivalent O(3)Ca2Hf2 tetrahedra and corners with two equivalent O(2)SrCaHf2 tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one Hf(1), and one Hf(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(2), one Hf(1), and one Hf(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Hf(1), and one Hf(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one Hf(1), and one Hf(2) atom. is represented by the CIF card [CIF]
data_SrCa3Hf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.085
_cell_length_b   5.647
_cell_length_c   5.792
_cell_angle_alpha   89.974
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.420
_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  0.489  0.541  1.0
  Ca  Ca1  1  0.500  0.012  0.045  1.0
  Ca  Ca2  1  0.000  0.512  0.455  1.0
  Ca  Ca3  1  0.000  0.990  0.956  1.0
  Hf  Hf4  1  0.248  0.000  0.500  1.0
  Hf  Hf5  1  0.752  0.499  0.000  1.0
  Hf  Hf6  1  0.752  0.000  0.500  1.0
  Hf  Hf7  1  0.248  0.499  0.000  1.0
  O  O8  1  0.500  0.599  0.979  1.0
  O  O9  1  0.500  0.921  0.466  1.0
  O  O10  1  0.000  0.402  0.031  1.0
  O  O11  1  0.000  0.101  0.534  1.0
  O  O12  1  0.300  0.201  0.797  1.0
  O  O13  1  0.705  0.290  0.288  1.0
  O  O14  1  0.804  0.794  0.207  1.0
  O  O15  1  0.196  0.703  0.704  1.0
  O  O16  1  0.196  0.794  0.207  1.0
  O  O17  1  0.804  0.703  0.704  1.0
  O  O18  1  0.700  0.201  0.797  1.0
  O  O19  1  0.295  0.290  0.288  1.0
[/CIF]
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