The compound described by Ba2Ni3Zn2Tl2O10 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(6) and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent Zn(1)O4 tetrahedra and corners with four equivalent Ni(1)O4 trigonal pyramids. In the second Ni site, Ni(2) is bonded to two equivalent O(6) and two equivalent O(8) atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent Zn(2)O4 tetrahedra and corners with four equivalent Ni(2)O4 trigonal pyramids. In the third Ni site, Ni(3) is bonded to two equivalent O(10) and two equivalent O(5) atoms to form distorted NiO4 tetrahedra that share corners with four equivalent Ni(3)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(2)O4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(10) and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ni(3)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Ni(1)O4 trigonal pyramids. In the second Zn site, Zn(2) is bonded to two equivalent O(5) and two equivalent O(8) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ni(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra, and corners with four equivalent Ni(2)O4 trigonal pyramids. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(4), one O(7), and four equivalent O(9) atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Tl site, Tl(2) is bonded to one O(2), one O(9), and four equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(2) and two equivalent Ni(1) atoms to form OBa2Ni2 tetrahedra that share corners with four equivalent O(1)Ba2Ni2 tetrahedra and corners with four equivalent O(3)Zn2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Tl(2) atom. In the third O site, O(3) is bonded to two equivalent Ni(1) and two equivalent Zn(1) atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with four equivalent O(1)Ba2Ni2 tetrahedra, corners with four equivalent O(10)Zn2Ni2 tetrahedra, and corners with four equivalent O(3)Zn2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Tl(1) and four equivalent Tl(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Ni(3) and two equivalent Zn(2) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ba(1) and two equivalent Ni(2) atoms to form distorted OBa2Ni2 tetrahedra that share corners with four equivalent O(6)Ba2Ni2 tetrahedra and corners with four equivalent O(8)Zn2Ni2 trigonal pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the eighth O site, O(8) is bonded to two equivalent Ni(2) and two equivalent Zn(2) atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with four equivalent O(6)Ba2Ni2 tetrahedra, corners with four equivalent O(5)Zn2Ni2 tetrahedra, and corners with four equivalent O(8)Zn2Ni2 trigonal pyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Tl(2) and four equivalent Tl(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Ni(3) and two equivalent Zn(1) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl2Zn2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.633
_cell_length_b   3.703
_cell_length_c   20.810
_cell_angle_alpha   94.968
_cell_angle_beta   94.987
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   277.862
_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
  Ba  Ba0  1  0.836  0.897  0.710  1.0
  Ba  Ba1  1  0.159  0.201  0.289  1.0
  Tl  Tl2  1  0.275  0.330  0.560  1.0
  Tl  Tl3  1  0.724  0.773  0.441  1.0
  Zn  Zn4  1  0.055  0.109  0.085  1.0
  Zn  Zn5  1  0.949  0.018  0.916  1.0
  Ni  Ni6  1  0.597  0.646  0.161  1.0
  Ni  Ni7  1  0.401  0.475  0.838  1.0
  Ni  Ni8  1  0.499  0.563  0.998  1.0
  O  O9  1  0.119  0.663  0.204  1.0
  O  O10  1  0.684  0.721  0.342  1.0
  O  O11  1  0.577  0.129  0.128  1.0
  O  O12  1  0.231  0.241  0.457  1.0
  O  O13  1  0.472  0.045  0.962  1.0
  O  O14  1  0.377  0.956  0.797  1.0
  O  O15  1  0.314  0.368  0.659  1.0
  O  O16  1  0.920  0.498  0.876  1.0
  O  O17  1  0.770  0.782  0.544  1.0
  O  O18  1  0.021  0.587  0.042  1.0
[/CIF]
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The compound described by Ba2Ni3Zn2Tl2O10 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(6) and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent Zn(1)O4 tetrahedra and corners with four equivalent Ni(1)O4 trigonal pyramids. In the second Ni site, Ni(2) is bonded to two equivalent O(6) and two equivalent O(8) atoms to form distorted NiO4 trigonal pyramids that share corners with four equivalent Zn(2)O4 tetrahedra and corners with four equivalent Ni(2)O4 trigonal pyramids. In the third Ni site, Ni(3) is bonded to two equivalent O(10) and two equivalent O(5) atoms to form distorted NiO4 tetrahedra that share corners with four equivalent Ni(3)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(2)O4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(10) and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ni(3)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Ni(1)O4 trigonal pyramids. In the second Zn site, Zn(2) is bonded to two equivalent O(5) and two equivalent O(8) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ni(3)O4 tetrahedra, corners with four equivalent Zn(2)O4 tetrahedra, and corners with four equivalent Ni(2)O4 trigonal pyramids. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(4), one O(7), and four equivalent O(9) atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Tl site, Tl(2) is bonded to one O(2), one O(9), and four equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(2) and two equivalent Ni(1) atoms to form OBa2Ni2 tetrahedra that share corners with four equivalent O(1)Ba2Ni2 tetrahedra and corners with four equivalent O(3)Zn2Ni2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(2) and one Tl(2) atom. In the third O site, O(3) is bonded to two equivalent Ni(1) and two equivalent Zn(1) atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with four equivalent O(1)Ba2Ni2 tetrahedra, corners with four equivalent O(10)Zn2Ni2 tetrahedra, and corners with four equivalent O(3)Zn2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Tl(1) and four equivalent Tl(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Ni(3) and two equivalent Zn(2) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ba(1) and two equivalent Ni(2) atoms to form distorted OBa2Ni2 tetrahedra that share corners with four equivalent O(6)Ba2Ni2 tetrahedra and corners with four equivalent O(8)Zn2Ni2 trigonal pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the eighth O site, O(8) is bonded to two equivalent Ni(2) and two equivalent Zn(2) atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with four equivalent O(6)Ba2Ni2 tetrahedra, corners with four equivalent O(5)Zn2Ni2 tetrahedra, and corners with four equivalent O(8)Zn2Ni2 trigonal pyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Tl(2) and four equivalent Tl(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Ni(3) and two equivalent Zn(1) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tl2Zn2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.633
_cell_length_b   3.703
_cell_length_c   20.810
_cell_angle_alpha   94.968
_cell_angle_beta   94.987
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   277.862
_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
  Ba  Ba0  1  0.836  0.897  0.710  1.0
  Ba  Ba1  1  0.159  0.201  0.289  1.0
  Tl  Tl2  1  0.275  0.330  0.560  1.0
  Tl  Tl3  1  0.724  0.773  0.441  1.0
  Zn  Zn4  1  0.055  0.109  0.085  1.0
  Zn  Zn5  1  0.949  0.018  0.916  1.0
  Ni  Ni6  1  0.597  0.646  0.161  1.0
  Ni  Ni7  1  0.401  0.475  0.838  1.0
  Ni  Ni8  1  0.499  0.563  0.998  1.0
  O  O9  1  0.119  0.663  0.204  1.0
  O  O10  1  0.684  0.721  0.342  1.0
  O  O11  1  0.577  0.129  0.128  1.0
  O  O12  1  0.231  0.241  0.457  1.0
  O  O13  1  0.472  0.045  0.962  1.0
  O  O14  1  0.377  0.956  0.797  1.0
  O  O15  1  0.314  0.368  0.659  1.0
  O  O16  1  0.920  0.498  0.876  1.0
  O  O17  1  0.770  0.782  0.544  1.0
  O  O18  1  0.021  0.587  0.042  1.0
[/CIF]
.