The structure described by CaYb3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Yb site, Yb(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaYb3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.523
_cell_length_b   5.252
_cell_length_c   5.364
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.932
_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
  Ca  Ca0  1  0.500  0.991  0.547  1.0
  Yb  Yb1  1  0.500  0.511  0.053  1.0
  Yb  Yb2  1  0.000  0.011  0.446  1.0
  Yb  Yb3  1  0.000  0.489  0.947  1.0
  Mn  Mn4  1  0.751  0.500  0.500  1.0
  Mn  Mn5  1  0.249  1.000  0.999  1.0
  Mn  Mn6  1  0.249  0.500  0.500  1.0
  Mn  Mn7  1  0.751  1.000  0.999  1.0
  O  O8  1  0.289  0.699  0.800  1.0
  O  O9  1  0.711  0.797  0.296  1.0
  O  O10  1  0.792  0.297  0.204  1.0
  O  O11  1  0.206  0.203  0.705  1.0
  O  O12  1  0.208  0.297  0.204  1.0
  O  O13  1  0.794  0.203  0.705  1.0
  O  O14  1  0.711  0.699  0.800  1.0
  O  O15  1  0.289  0.797  0.296  1.0
  O  O16  1  0.500  0.081  0.982  1.0
  O  O17  1  0.500  0.424  0.479  1.0
  O  O18  1  0.000  0.919  0.020  1.0
  O  O19  1  0.000  0.582  0.520  1.0
[/CIF]
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The structure described by CaYb3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Yb site, Yb(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(1), one Yb(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Yb(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Yb(2), one Yb(3), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Yb(1), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Yb(2), one Yb(3), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaYb3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.523
_cell_length_b   5.252
_cell_length_c   5.364
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.932
_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
  Ca  Ca0  1  0.500  0.991  0.547  1.0
  Yb  Yb1  1  0.500  0.511  0.053  1.0
  Yb  Yb2  1  0.000  0.011  0.446  1.0
  Yb  Yb3  1  0.000  0.489  0.947  1.0
  Mn  Mn4  1  0.751  0.500  0.500  1.0
  Mn  Mn5  1  0.249  1.000  0.999  1.0
  Mn  Mn6  1  0.249  0.500  0.500  1.0
  Mn  Mn7  1  0.751  1.000  0.999  1.0
  O  O8  1  0.289  0.699  0.800  1.0
  O  O9  1  0.711  0.797  0.296  1.0
  O  O10  1  0.792  0.297  0.204  1.0
  O  O11  1  0.206  0.203  0.705  1.0
  O  O12  1  0.208  0.297  0.204  1.0
  O  O13  1  0.794  0.203  0.705  1.0
  O  O14  1  0.711  0.699  0.800  1.0
  O  O15  1  0.289  0.797  0.296  1.0
  O  O16  1  0.500  0.081  0.982  1.0
  O  O17  1  0.500  0.424  0.479  1.0
  O  O18  1  0.000  0.919  0.020  1.0
  O  O19  1  0.000  0.582  0.520  1.0
[/CIF]
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