The material described by Ta2MnZnO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted TaO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form distorted TaO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. Zn(1) is bonded in a 4-coordinate geometry to one O(6), one O(8), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ta(2), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ta(1) and one Ta(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ta(2) and one Zn(1) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Ta(1) and two equivalent Zn(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ta2MnZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.096
_cell_length_b   5.748
_cell_length_c   10.245
_cell_angle_alpha   106.285
_cell_angle_beta   95.964
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   286.369
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.248  0.355  0.000  1.0
  Mn  Mn1  1  0.748  0.645  0.000  1.0
  O  O2  1  0.931  0.927  0.118  1.0
  O  O3  1  0.564  0.809  0.882  1.0
  O  O4  1  0.072  0.071  0.883  1.0
  O  O5  1  0.423  0.189  0.117  1.0
  O  O6  1  0.442  0.662  0.106  1.0
  O  O7  1  0.053  0.557  0.895  1.0
  O  O8  1  0.551  0.340  0.895  1.0
  O  O9  1  0.945  0.446  0.105  1.0
  O  O10  1  0.622  0.067  0.323  1.0
  O  O11  1  0.875  0.744  0.677  1.0
  O  O12  1  0.668  0.556  0.364  1.0
  O  O13  1  0.828  0.192  0.637  1.0
  O  O14  1  0.306  0.451  0.618  1.0
  O  O15  1  0.190  0.834  0.383  1.0
  O  O16  1  0.126  0.269  0.333  1.0
  O  O17  1  0.370  0.936  0.668  1.0
  Ta  Ta18  1  0.283  0.944  0.235  1.0
  Ta  Ta19  1  0.212  0.708  0.765  1.0
  Ta  Ta20  1  0.721  0.057  0.763  1.0
  Ta  Ta21  1  0.774  0.295  0.237  1.0
  Zn  Zn22  1  0.143  0.114  0.545  1.0
  Zn  Zn23  1  0.353  0.569  0.455  1.0
[/CIF]
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The material described by Ta2MnZnO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted TaO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form distorted TaO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. Zn(1) is bonded in a 4-coordinate geometry to one O(6), one O(8), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ta(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ta(2), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ta(1) and one Ta(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ta(2) and one Zn(1) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Ta(1) and two equivalent Zn(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ta2MnZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.096
_cell_length_b   5.748
_cell_length_c   10.245
_cell_angle_alpha   106.285
_cell_angle_beta   95.964
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   286.369
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.248  0.355  0.000  1.0
  Mn  Mn1  1  0.748  0.645  0.000  1.0
  O  O2  1  0.931  0.927  0.118  1.0
  O  O3  1  0.564  0.809  0.882  1.0
  O  O4  1  0.072  0.071  0.883  1.0
  O  O5  1  0.423  0.189  0.117  1.0
  O  O6  1  0.442  0.662  0.106  1.0
  O  O7  1  0.053  0.557  0.895  1.0
  O  O8  1  0.551  0.340  0.895  1.0
  O  O9  1  0.945  0.446  0.105  1.0
  O  O10  1  0.622  0.067  0.323  1.0
  O  O11  1  0.875  0.744  0.677  1.0
  O  O12  1  0.668  0.556  0.364  1.0
  O  O13  1  0.828  0.192  0.637  1.0
  O  O14  1  0.306  0.451  0.618  1.0
  O  O15  1  0.190  0.834  0.383  1.0
  O  O16  1  0.126  0.269  0.333  1.0
  O  O17  1  0.370  0.936  0.668  1.0
  Ta  Ta18  1  0.283  0.944  0.235  1.0
  Ta  Ta19  1  0.212  0.708  0.765  1.0
  Ta  Ta20  1  0.721  0.057  0.763  1.0
  Ta  Ta21  1  0.774  0.295  0.237  1.0
  Zn  Zn22  1  0.143  0.114  0.545  1.0
  Zn  Zn23  1  0.353  0.569  0.455  1.0
[/CIF]
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