The compound described by TlOF crystallizes in the monoclinic Cm space group. There are ten inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), one F(5), and one F(6) atom. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one F(1), one F(3), and one F(9) atom. In the third Tl site, Tl(3) is bonded in a distorted body-centered cubic geometry to one O(2), one O(6), two equivalent O(8), one F(11), one F(4), and two equivalent F(6) atoms. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to two equivalent O(4), one F(2), one F(4), one F(5), and two equivalent F(1) atoms. In the fifth Tl site, Tl(5) is bonded in a 7-coordinate geometry to one O(3), one O(5), one O(6), one O(7), one O(8), one O(9), and one F(2) atom. In the sixth Tl site, Tl(6) is bonded in a 8-coordinate geometry to one O(3), one F(1), one F(10), one F(11), one F(3), one F(6), one F(7), and one F(9) atom. In the seventh Tl site, Tl(7) is bonded in a 7-coordinate geometry to two equivalent O(9), one F(10), one F(2), one F(8), and two equivalent F(7) atoms. In the eighth Tl site, Tl(8) is bonded in a 7-coordinate geometry to one O(5), one O(7), one O(8), one O(9), one F(3), one F(6), and one F(7) atom. In the ninth Tl site, Tl(9) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(8), one O(9), one F(3), one F(4), one F(8), and one F(9) atom. In the tenth Tl site, Tl(10) is bonded in a 7-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and one F(10) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Tl(1), one Tl(10), one Tl(2), and one Tl(9) atom. In the second O site, O(2) is bonded to one Tl(10), one Tl(3), and two equivalent Tl(1) atoms to form OTl4 trigonal pyramids that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(3)Tl4 tetrahedra, corners with two equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(8)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra, and edges with two equivalent F(6)Tl4 tetrahedra. In the third O site, O(3) is bonded to one Tl(10), one Tl(2), one Tl(5), and one Tl(6) atom to form distorted OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid,  an edgeedge with one O(5)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra,  an edgeedge with one F(10)Tl4 tetrahedra, and  an edgeedge with one F(3)Tl4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Tl(1), one Tl(2), one Tl(4), and one Tl(9) atom to form OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid,  an edgeedge with one O(5)Tl4 tetrahedra,  an edgeedge with one F(4)Tl4 tetrahedra, and  an edgeedge with one F(3)Tl4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Tl(1), one Tl(2), one Tl(5), and one Tl(8) atom to form OTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(3)Tl4 tetrahedra,  an edgeedge with one O(4)Tl4 tetrahedra,  an edgeedge with one O(8)Tl4 tetrahedra, and edges with two equivalent O(7)Tl4 tetrahedra. In the sixth O site, O(6) is bonded to one Tl(10), one Tl(3), and two equivalent Tl(5) atoms to form OTl4 tetrahedra that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  an edgeedge with one F(2)Tl4 tetrahedra, edges with two equivalent O(3)Tl4 tetrahedra, edges with two equivalent O(8)Tl4 tetrahedra, and  an edgeedge with one O(2)Tl4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Tl(1), one Tl(2), one Tl(5), and one Tl(8) atom to form OTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(3)Tl4 tetrahedra, corners with two equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(8)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(9)Tl4 tetrahedra,  an edgeedge with one F(6)Tl4 tetrahedra, and edges with two equivalent O(5)Tl4 tetrahedra. In the eighth O site, O(8) is bonded to one Tl(3), one Tl(5), one Tl(8), and one Tl(9) atom to form OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid,  an edgeedge with one O(5)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra,  an edgeedge with one O(9)Tl4 tetrahedra,  an edgeedge with one F(4)Tl4 tetrahedra,  an edgeedge with one F(6)Tl4 tetrahedra, and  an edgeedge with one F(3)Tl4 trigonal pyramid. In the ninth O site, O(9) is bonded to one Tl(5), one Tl(7), one Tl(8), and one Tl(9) atom to form OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(7)Tl4 tetrahedra,  an edgeedge with one O(8)Tl4 tetrahedra, and  an edgeedge with one F(2)Tl4 tetrahedra. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Tl(2), one Tl(4), and one Tl(6) atom. In the second F site, F(2) is bonded to one Tl(4), one Tl(7), and two equivalent Tl(5) atoms to form distorted FTl4 tetrahedra that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(3)Tl4 tetrahedra, corners with two equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(8)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra, and edges with two equivalent O(9)Tl4 tetrahedra. In the third F site, F(3) is bonded to one Tl(2), one Tl(6), one Tl(8), and one Tl(9) atom to form distorted FTl4 trigonal pyramids that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  an edgeedge with one O(3)Tl4 tetrahedra,  an edgeedge with one O(4)Tl4 tetrahedra, and  an edgeedge with one O(8)Tl4 tetrahedra. In the fourth F site, F(4) is bonded to one Tl(3), one Tl(4), and two equivalent Tl(9) atoms to form distorted FTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids, edges with two equivalent O(4)Tl4 tetrahedra, and edges with two equivalent O(8)Tl4 tetrahedra. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Tl(4) and two equivalent Tl(1) atoms. In the sixth F site, F(6) is bonded to one Tl(1), one Tl(3), one Tl(6), and one Tl(8) atom to form distorted FTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(7)Tl4 tetrahedra,  an edgeedge with one O(8)Tl4 tetrahedra, and  an edgeedge with one O(2)Tl4 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Tl(6), one Tl(7), and one Tl(8) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Tl(7) and two equivalent Tl(9) atoms. In the ninth F site, F(9) is bonded in a distorted water-like geometry to one Tl(2), one Tl(6), and one Tl(9) atom. In the tenth F site, F(10) is bonded to one Tl(10), one Tl(7), and two equivalent Tl(6) atoms to form FTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids, and edges with two equivalent O(3)Tl4 tetrahedra. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Tl(3) and two equivalent Tl(6) atoms. is represented by the CIF card [CIF]
data_TlOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.368
_cell_length_b   9.368
_cell_length_c   9.808
_cell_angle_alpha   70.603
_cell_angle_beta   70.603
_cell_angle_gamma   106.945
_symmetry_Int_Tables_number   1
_cell_volume   683.202
_cell_formula_units_Z   16
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
  Tl  Tl0  1  0.964  0.706  0.788  1.0
  Tl  Tl1  1  0.248  0.742  0.979  1.0
  Tl  Tl2  1  0.732  0.732  0.527  1.0
  Tl  Tl3  1  0.706  0.964  0.788  1.0
  Tl  Tl4  1  0.966  0.966  0.004  1.0
  Tl  Tl5  1  0.258  0.521  0.731  1.0
  Tl  Tl6  1  0.521  0.258  0.731  1.0
  Tl  Tl7  1  0.029  0.270  0.229  1.0
  Tl  Tl8  1  0.281  0.281  0.483  1.0
  Tl  Tl9  1  0.990  0.476  0.529  1.0
  Tl  Tl10  1  0.476  0.990  0.529  1.0
  Tl  Tl11  1  0.495  0.761  0.266  1.0
  Tl  Tl12  1  0.761  0.495  0.266  1.0
  Tl  Tl13  1  0.270  0.029  0.229  1.0
  Tl  Tl14  1  0.508  0.508  0.962  1.0
  Tl  Tl15  1  0.742  0.248  0.979  1.0
  O  O16  1  0.475  0.722  0.007  1.0
  O  O17  1  0.762  0.762  0.732  1.0
  O  O18  1  0.225  0.482  0.990  1.0
  O  O19  1  0.482  0.225  0.990  1.0
  O  O20  1  0.718  0.975  0.033  1.0
  O  O21  1  0.226  0.766  0.740  1.0
  O  O22  1  0.766  0.226  0.740  1.0
  O  O23  1  0.490  0.490  0.737  1.0
  O  O24  1  0.997  0.473  0.765  1.0
  O  O25  1  0.473  0.997  0.765  1.0
  O  O26  1  0.500  0.768  0.496  1.0
  O  O27  1  0.768  0.500  0.496  1.0
  O  O28  1  0.254  0.511  0.477  1.0
  O  O29  1  0.511  0.254  0.477  1.0
  O  O30  1  0.722  0.475  0.007  1.0
  O  O31  1  0.975  0.718  0.033  1.0
  F  F32  1  0.991  0.200  0.022  1.0
  F  F33  1  0.200  0.991  0.022  1.0
  F  F34  1  0.237  0.237  0.745  1.0
  F  F35  1  0.040  0.508  0.263  1.0
  F  F36  1  0.773  0.773  0.275  1.0
  F  F37  1  0.991  0.991  0.760  1.0
  F  F38  1  0.028  0.753  0.489  1.0
  F  F39  1  0.753  0.028  0.489  1.0
  F  F40  1  0.027  0.230  0.477  1.0
  F  F41  1  0.230  0.027  0.477  1.0
  F  F42  1  0.540  0.540  0.248  1.0
  F  F43  1  0.281  0.798  0.221  1.0
  F  F44  1  0.798  0.281  0.221  1.0
  F  F45  1  0.508  0.040  0.263  1.0
  F  F46  1  0.298  0.298  0.227  1.0
  F  F47  1  0.013  0.013  0.291  1.0
[/CIF]
.
The compound described by TlOF crystallizes in the monoclinic Cm space group. There are ten inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), one F(5), and one F(6) atom. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one F(1), one F(3), and one F(9) atom. In the third Tl site, Tl(3) is bonded in a distorted body-centered cubic geometry to one O(2), one O(6), two equivalent O(8), one F(11), one F(4), and two equivalent F(6) atoms. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to two equivalent O(4), one F(2), one F(4), one F(5), and two equivalent F(1) atoms. In the fifth Tl site, Tl(5) is bonded in a 7-coordinate geometry to one O(3), one O(5), one O(6), one O(7), one O(8), one O(9), and one F(2) atom. In the sixth Tl site, Tl(6) is bonded in a 8-coordinate geometry to one O(3), one F(1), one F(10), one F(11), one F(3), one F(6), one F(7), and one F(9) atom. In the seventh Tl site, Tl(7) is bonded in a 7-coordinate geometry to two equivalent O(9), one F(10), one F(2), one F(8), and two equivalent F(7) atoms. In the eighth Tl site, Tl(8) is bonded in a 7-coordinate geometry to one O(5), one O(7), one O(8), one O(9), one F(3), one F(6), and one F(7) atom. In the ninth Tl site, Tl(9) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(8), one O(9), one F(3), one F(4), one F(8), and one F(9) atom. In the tenth Tl site, Tl(10) is bonded in a 7-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and one F(10) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Tl(1), one Tl(10), one Tl(2), and one Tl(9) atom. In the second O site, O(2) is bonded to one Tl(10), one Tl(3), and two equivalent Tl(1) atoms to form OTl4 trigonal pyramids that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(3)Tl4 tetrahedra, corners with two equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(8)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra, and edges with two equivalent F(6)Tl4 tetrahedra. In the third O site, O(3) is bonded to one Tl(10), one Tl(2), one Tl(5), and one Tl(6) atom to form distorted OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid,  an edgeedge with one O(5)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra,  an edgeedge with one F(10)Tl4 tetrahedra, and  an edgeedge with one F(3)Tl4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Tl(1), one Tl(2), one Tl(4), and one Tl(9) atom to form OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid,  an edgeedge with one O(5)Tl4 tetrahedra,  an edgeedge with one F(4)Tl4 tetrahedra, and  an edgeedge with one F(3)Tl4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Tl(1), one Tl(2), one Tl(5), and one Tl(8) atom to form OTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(3)Tl4 tetrahedra,  an edgeedge with one O(4)Tl4 tetrahedra,  an edgeedge with one O(8)Tl4 tetrahedra, and edges with two equivalent O(7)Tl4 tetrahedra. In the sixth O site, O(6) is bonded to one Tl(10), one Tl(3), and two equivalent Tl(5) atoms to form OTl4 tetrahedra that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  an edgeedge with one F(2)Tl4 tetrahedra, edges with two equivalent O(3)Tl4 tetrahedra, edges with two equivalent O(8)Tl4 tetrahedra, and  an edgeedge with one O(2)Tl4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Tl(1), one Tl(2), one Tl(5), and one Tl(8) atom to form OTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(3)Tl4 tetrahedra, corners with two equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(8)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(9)Tl4 tetrahedra,  an edgeedge with one F(6)Tl4 tetrahedra, and edges with two equivalent O(5)Tl4 tetrahedra. In the eighth O site, O(8) is bonded to one Tl(3), one Tl(5), one Tl(8), and one Tl(9) atom to form OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid,  an edgeedge with one O(5)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra,  an edgeedge with one O(9)Tl4 tetrahedra,  an edgeedge with one F(4)Tl4 tetrahedra,  an edgeedge with one F(6)Tl4 tetrahedra, and  an edgeedge with one F(3)Tl4 trigonal pyramid. In the ninth O site, O(9) is bonded to one Tl(5), one Tl(7), one Tl(8), and one Tl(9) atom to form OTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(7)Tl4 tetrahedra,  an edgeedge with one O(8)Tl4 tetrahedra, and  an edgeedge with one F(2)Tl4 tetrahedra. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Tl(2), one Tl(4), and one Tl(6) atom. In the second F site, F(2) is bonded to one Tl(4), one Tl(7), and two equivalent Tl(5) atoms to form distorted FTl4 tetrahedra that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(3)Tl4 tetrahedra, corners with two equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(8)Tl4 tetrahedra,  an edgeedge with one O(6)Tl4 tetrahedra, and edges with two equivalent O(9)Tl4 tetrahedra. In the third F site, F(3) is bonded to one Tl(2), one Tl(6), one Tl(8), and one Tl(9) atom to form distorted FTl4 trigonal pyramids that share  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent O(7)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  an edgeedge with one O(3)Tl4 tetrahedra,  an edgeedge with one O(4)Tl4 tetrahedra, and  an edgeedge with one O(8)Tl4 tetrahedra. In the fourth F site, F(4) is bonded to one Tl(3), one Tl(4), and two equivalent Tl(9) atoms to form distorted FTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids, edges with two equivalent O(4)Tl4 tetrahedra, and edges with two equivalent O(8)Tl4 tetrahedra. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Tl(4) and two equivalent Tl(1) atoms. In the sixth F site, F(6) is bonded to one Tl(1), one Tl(3), one Tl(6), and one Tl(8) atom to form distorted FTl4 tetrahedra that share  a cornercorner with one O(3)Tl4 tetrahedra,  a cornercorner with one O(4)Tl4 tetrahedra,  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one O(8)Tl4 tetrahedra,  a cornercorner with one O(9)Tl4 tetrahedra,  a cornercorner with one F(10)Tl4 tetrahedra,  a cornercorner with one F(4)Tl4 tetrahedra,  a cornercorner with one F(6)Tl4 tetrahedra, corners with two equivalent O(5)Tl4 tetrahedra, corners with two equivalent F(3)Tl4 trigonal pyramids,  an edgeedge with one O(7)Tl4 tetrahedra,  an edgeedge with one O(8)Tl4 tetrahedra, and  an edgeedge with one O(2)Tl4 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Tl(6), one Tl(7), and one Tl(8) atom. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Tl(7) and two equivalent Tl(9) atoms. In the ninth F site, F(9) is bonded in a distorted water-like geometry to one Tl(2), one Tl(6), and one Tl(9) atom. In the tenth F site, F(10) is bonded to one Tl(10), one Tl(7), and two equivalent Tl(6) atoms to form FTl4 tetrahedra that share  a cornercorner with one O(6)Tl4 tetrahedra,  a cornercorner with one F(2)Tl4 tetrahedra, corners with two equivalent O(9)Tl4 tetrahedra, corners with two equivalent F(6)Tl4 tetrahedra,  a cornercorner with one O(2)Tl4 trigonal pyramid, corners with two equivalent F(3)Tl4 trigonal pyramids, and edges with two equivalent O(3)Tl4 tetrahedra. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Tl(3) and two equivalent Tl(6) atoms. is represented by the CIF card [CIF]
data_TlOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.368
_cell_length_b   9.368
_cell_length_c   9.808
_cell_angle_alpha   70.603
_cell_angle_beta   70.603
_cell_angle_gamma   106.945
_symmetry_Int_Tables_number   1
_cell_volume   683.202
_cell_formula_units_Z   16
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
  Tl  Tl0  1  0.964  0.706  0.788  1.0
  Tl  Tl1  1  0.248  0.742  0.979  1.0
  Tl  Tl2  1  0.732  0.732  0.527  1.0
  Tl  Tl3  1  0.706  0.964  0.788  1.0
  Tl  Tl4  1  0.966  0.966  0.004  1.0
  Tl  Tl5  1  0.258  0.521  0.731  1.0
  Tl  Tl6  1  0.521  0.258  0.731  1.0
  Tl  Tl7  1  0.029  0.270  0.229  1.0
  Tl  Tl8  1  0.281  0.281  0.483  1.0
  Tl  Tl9  1  0.990  0.476  0.529  1.0
  Tl  Tl10  1  0.476  0.990  0.529  1.0
  Tl  Tl11  1  0.495  0.761  0.266  1.0
  Tl  Tl12  1  0.761  0.495  0.266  1.0
  Tl  Tl13  1  0.270  0.029  0.229  1.0
  Tl  Tl14  1  0.508  0.508  0.962  1.0
  Tl  Tl15  1  0.742  0.248  0.979  1.0
  O  O16  1  0.475  0.722  0.007  1.0
  O  O17  1  0.762  0.762  0.732  1.0
  O  O18  1  0.225  0.482  0.990  1.0
  O  O19  1  0.482  0.225  0.990  1.0
  O  O20  1  0.718  0.975  0.033  1.0
  O  O21  1  0.226  0.766  0.740  1.0
  O  O22  1  0.766  0.226  0.740  1.0
  O  O23  1  0.490  0.490  0.737  1.0
  O  O24  1  0.997  0.473  0.765  1.0
  O  O25  1  0.473  0.997  0.765  1.0
  O  O26  1  0.500  0.768  0.496  1.0
  O  O27  1  0.768  0.500  0.496  1.0
  O  O28  1  0.254  0.511  0.477  1.0
  O  O29  1  0.511  0.254  0.477  1.0
  O  O30  1  0.722  0.475  0.007  1.0
  O  O31  1  0.975  0.718  0.033  1.0
  F  F32  1  0.991  0.200  0.022  1.0
  F  F33  1  0.200  0.991  0.022  1.0
  F  F34  1  0.237  0.237  0.745  1.0
  F  F35  1  0.040  0.508  0.263  1.0
  F  F36  1  0.773  0.773  0.275  1.0
  F  F37  1  0.991  0.991  0.760  1.0
  F  F38  1  0.028  0.753  0.489  1.0
  F  F39  1  0.753  0.028  0.489  1.0
  F  F40  1  0.027  0.230  0.477  1.0
  F  F41  1  0.230  0.027  0.477  1.0
  F  F42  1  0.540  0.540  0.248  1.0
  F  F43  1  0.281  0.798  0.221  1.0
  F  F44  1  0.798  0.281  0.221  1.0
  F  F45  1  0.508  0.040  0.263  1.0
  F  F46  1  0.298  0.298  0.227  1.0
  F  F47  1  0.013  0.013  0.291  1.0
[/CIF]
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