The material structure described by CaTb3Mn4O12 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(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Tb sites. In the first Tb site, Tb(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 Tb site, Tb(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 Tb site, Tb(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 Mn sites. In the first Mn site, Mn(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 MnO6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. In the second Mn site, Mn(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 MnO6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Tb(1), and two equivalent Mn(2) atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent O(2)CaTbMn2 tetrahedra and corners with two equivalent O(3)Tb2Mn2 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1), one Tb(1), and two equivalent Mn(1) atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent O(1)CaTbMn2 tetrahedra and corners with two equivalent O(4)Tb2Mn2 tetrahedra. In the third O site, O(3) is bonded to one Tb(2), one Tb(3), and two equivalent Mn(2) atoms to form distorted OTb2Mn2 trigonal pyramids that share corners with two equivalent O(1)CaTbMn2 tetrahedra and corners with two equivalent O(4)Tb2Mn2 tetrahedra. In the fourth O site, O(4) is bonded to one Tb(2), one Tb(3), and two equivalent Mn(1) atoms to form distorted OTb2Mn2 tetrahedra that share corners with two equivalent O(2)CaTbMn2 tetrahedra and corners with two equivalent O(3)Tb2Mn2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(1), one Tb(3), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(1), one Tb(2), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(3), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(2), one Tb(3), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_CaTb3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.619
_cell_length_b   5.351
_cell_length_c   5.654
_cell_angle_alpha   89.448
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.512
_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  0.485  0.560  1.0
  Tb  Tb1  1  0.500  0.017  0.067  1.0
  Tb  Tb2  1  0.000  0.517  0.432  1.0
  Tb  Tb3  1  0.000  0.984  0.933  1.0
  Mn  Mn4  1  0.252  0.002  0.501  1.0
  Mn  Mn5  1  0.748  0.498  0.998  1.0
  Mn  Mn6  1  0.748  0.002  0.501  1.0
  Mn  Mn7  1  0.252  0.498  0.998  1.0
  O  O8  1  0.500  0.605  0.971  1.0
  O  O9  1  0.500  0.906  0.464  1.0
  O  O10  1  0.000  0.397  0.033  1.0
  O  O11  1  0.000  0.106  0.533  1.0
  O  O12  1  0.297  0.199  0.815  1.0
  O  O13  1  0.702  0.294  0.298  1.0
  O  O14  1  0.805  0.791  0.193  1.0
  O  O15  1  0.191  0.705  0.699  1.0
  O  O16  1  0.195  0.791  0.193  1.0
  O  O17  1  0.809  0.705  0.699  1.0
  O  O18  1  0.703  0.199  0.815  1.0
  O  O19  1  0.298  0.294  0.298  1.0
[/CIF]
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The material structure described by CaTb3Mn4O12 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(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Tb sites. In the first Tb site, Tb(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 Tb site, Tb(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 Tb site, Tb(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 Mn sites. In the first Mn site, Mn(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 MnO6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. In the second Mn site, Mn(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 MnO6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Tb(1), and two equivalent Mn(2) atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent O(2)CaTbMn2 tetrahedra and corners with two equivalent O(3)Tb2Mn2 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1), one Tb(1), and two equivalent Mn(1) atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent O(1)CaTbMn2 tetrahedra and corners with two equivalent O(4)Tb2Mn2 tetrahedra. In the third O site, O(3) is bonded to one Tb(2), one Tb(3), and two equivalent Mn(2) atoms to form distorted OTb2Mn2 trigonal pyramids that share corners with two equivalent O(1)CaTbMn2 tetrahedra and corners with two equivalent O(4)Tb2Mn2 tetrahedra. In the fourth O site, O(4) is bonded to one Tb(2), one Tb(3), and two equivalent Mn(1) atoms to form distorted OTb2Mn2 tetrahedra that share corners with two equivalent O(2)CaTbMn2 tetrahedra and corners with two equivalent O(3)Tb2Mn2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(1), one Tb(3), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(1), one Tb(2), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(3), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Tb(2), one Tb(3), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_CaTb3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.619
_cell_length_b   5.351
_cell_length_c   5.654
_cell_angle_alpha   89.448
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.512
_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  0.485  0.560  1.0
  Tb  Tb1  1  0.500  0.017  0.067  1.0
  Tb  Tb2  1  0.000  0.517  0.432  1.0
  Tb  Tb3  1  0.000  0.984  0.933  1.0
  Mn  Mn4  1  0.252  0.002  0.501  1.0
  Mn  Mn5  1  0.748  0.498  0.998  1.0
  Mn  Mn6  1  0.748  0.002  0.501  1.0
  Mn  Mn7  1  0.252  0.498  0.998  1.0
  O  O8  1  0.500  0.605  0.971  1.0
  O  O9  1  0.500  0.906  0.464  1.0
  O  O10  1  0.000  0.397  0.033  1.0
  O  O11  1  0.000  0.106  0.533  1.0
  O  O12  1  0.297  0.199  0.815  1.0
  O  O13  1  0.702  0.294  0.298  1.0
  O  O14  1  0.805  0.791  0.193  1.0
  O  O15  1  0.191  0.705  0.699  1.0
  O  O16  1  0.195  0.791  0.193  1.0
  O  O17  1  0.809  0.705  0.699  1.0
  O  O18  1  0.703  0.199  0.815  1.0
  O  O19  1  0.298  0.294  0.298  1.0
[/CIF]
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