The compound described by K3Ba7Ti10(O9F)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(6), four equivalent O(7), and four equivalent F(1) atoms to form KO8F4 cuboctahedra that share corners with four equivalent K(1)O8F4 cuboctahedra, corners with four equivalent Ba(6)O12 cuboctahedra, corners with four equivalent Ba(7)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra,  a faceface with one Ba(7)O12 cuboctahedra, faces with four equivalent K(1)O8F4 cuboctahedra, faces with four equivalent Ti(6)O5F octahedra, and faces with four equivalent Ti(8)O5F octahedra. In the second K site, K(2) is bonded to four equivalent O(8), four equivalent O(9), and four equivalent F(2) atoms to form KO8F4 cuboctahedra that share corners with four equivalent K(2)O8F4 cuboctahedra, corners with four equivalent K(3)O8F4 cuboctahedra, corners with four equivalent Ba(7)O12 cuboctahedra,  a faceface with one K(3)O8F4 cuboctahedra,  a faceface with one Ba(7)O12 cuboctahedra, faces with four equivalent K(2)O8F4 cuboctahedra, faces with four equivalent Ti(9)O4F2 octahedra, and faces with four equivalent Ti(7)O5F octahedra. In the third K site, K(3) is bonded to four equivalent O(10), four equivalent O(9), and four equivalent F(3) atoms to form KO8F4 cuboctahedra that share corners with four equivalent K(2)O8F4 cuboctahedra, corners with four equivalent K(3)O8F4 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one K(2)O8F4 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with four equivalent K(3)O8F4 cuboctahedra, faces with four equivalent Ti(9)O4F2 octahedra, and faces with four equivalent Ti(10)O5F octahedra. There are seven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(10), and four equivalent O(11) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(3)O8F4 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one K(3)O8F4 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(10)O5F octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(13), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(3)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(12), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(3)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to four equivalent O(15), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with four equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(5)O6 octahedra. In the fifth Ba site, Ba(5) is bonded to four equivalent O(14), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Ba(5)O12 cuboctahedra, corners with four equivalent Ba(6)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with four equivalent Ba(5)O12 cuboctahedra, faces with four equivalent Ti(4)O6 octahedra, and faces with four equivalent Ti(5)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to four equivalent O(16), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O8F4 cuboctahedra, corners with four equivalent Ba(5)O12 cuboctahedra, corners with four equivalent Ba(6)O12 cuboctahedra,  a faceface with one K(1)O8F4 cuboctahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with four equivalent Ba(6)O12 cuboctahedra, faces with four equivalent Ti(6)O5F octahedra, and faces with four equivalent Ti(4)O6 octahedra. In the seventh Ba site, Ba(7) is bonded to four equivalent O(17), four equivalent O(7), and four equivalent O(8) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O8F4 cuboctahedra, corners with four equivalent K(2)O8F4 cuboctahedra, corners with four equivalent Ba(7)O12 cuboctahedra,  a faceface with one K(1)O8F4 cuboctahedra,  a faceface with one K(2)O8F4 cuboctahedra, faces with four equivalent Ba(7)O12 cuboctahedra, faces with four equivalent Ti(7)O5F octahedra, and faces with four equivalent Ti(8)O5F octahedra. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), and four equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(10)O5F octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to one O(12), one O(15), and four equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, faces with four equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth Ti site, Ti(4) is bonded to one O(14), one O(16), and four equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)O5F octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, faces with four equivalent Ba(5)O12 cuboctahedra, and faces with four equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(15), and four equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Ti(5)O6 octahedra, faces with four equivalent Ba(4)O12 cuboctahedra, and faces with four equivalent Ba(5)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth Ti site, Ti(6) is bonded to one O(16), four equivalent O(6), and one F(1) atom to form TiO5F octahedra that share  a cornercorner with one Ti(8)O5F octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Ti(6)O5F octahedra, faces with four equivalent K(1)O8F4 cuboctahedra, and faces with four equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh Ti site, Ti(7) is bonded to one O(17), four equivalent O(8), and one F(2) atom to form TiO5F octahedra that share  a cornercorner with one Ti(9)O4F2 octahedra,  a cornercorner with one Ti(8)O5F octahedra, corners with four equivalent Ti(7)O5F octahedra, faces with four equivalent K(2)O8F4 cuboctahedra, and faces with four equivalent Ba(7)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth Ti site, Ti(8) is bonded to one O(17), four equivalent O(7), and one F(1) atom to form TiO5F octahedra that share  a cornercorner with one Ti(6)O5F octahedra,  a cornercorner with one Ti(7)O5F octahedra, corners with four equivalent Ti(8)O5F octahedra, faces with four equivalent K(1)O8F4 cuboctahedra, and faces with four equivalent Ba(7)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the ninth Ti site, Ti(9) is bonded to four equivalent O(9), one F(2), and one F(3) atom to form TiO4F2 octahedra that share  a cornercorner with one Ti(10)O5F octahedra,  a cornercorner with one Ti(7)O5F octahedra, corners with four equivalent Ti(9)O4F2 octahedra, faces with four equivalent K(2)O8F4 cuboctahedra, and faces with four equivalent K(3)O8F4 cuboctahedra. The corner-sharing octahedra are not tilted. In the tenth Ti site, Ti(10) is bonded to one O(11), four equivalent O(10), and one F(3) atom to form TiO5F octahedra that share  a cornercorner with one Ti(9)O4F2 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Ti(10)O5F octahedra, faces with four equivalent K(3)O8F4 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(4), two equivalent Ba(5), and two equivalent Ti(5) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(5), two equivalent Ba(6), and two equivalent Ti(4) atoms. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(6), and two equivalent Ti(6) atoms. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(7), and two equivalent Ti(8) atoms. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent K(2), two equivalent Ba(7), and two equivalent Ti(7) atoms. In the ninth O site, O(9) is bonded in a distorted linear geometry to two equivalent K(2), two equivalent K(3), and two equivalent Ti(9) atoms. In the tenth O site, O(10) is bonded in a distorted linear geometry to two equivalent K(3), two equivalent Ba(1), and two equivalent Ti(10) atoms. In the eleventh O site, O(11) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ti(10) atom. In the twelfth O site, O(12) is bonded to four equivalent Ba(3), one Ti(2), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the thirteenth O site, O(13) is bonded to four equivalent Ba(2), one Ti(1), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fourteenth O site, O(14) is bonded to four equivalent Ba(5), one Ti(4), and one Ti(5) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifteenth O site, O(15) is bonded to four equivalent Ba(4), one Ti(2), and one Ti(5) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to four equivalent Ba(6), one Ti(4), and one Ti(6) atom. In the seventeenth O site, O(17) is bonded in a distorted linear geometry to four equivalent Ba(7), one Ti(7), and one Ti(8) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1), one Ti(6), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to four equivalent K(2), one Ti(7), and one Ti(9) atom to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third F site, F(3) is bonded to four equivalent K(3), one Ti(10), and one Ti(9) atom to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_K3Ba7Ti10(O9F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.992
_cell_length_b   3.992
_cell_length_c   40.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   651.283
_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
  K  K0  1  0.000  0.000  0.600  1.0
  K  K1  1  0.000  0.000  0.801  1.0
  K  K2  1  0.000  0.000  0.899  1.0
  Ba  Ba3  1  0.000  0.000  0.999  1.0
  Ba  Ba4  1  0.000  0.000  0.100  1.0
  Ba  Ba5  1  0.000  0.000  0.200  1.0
  Ba  Ba6  1  0.000  0.000  0.300  1.0
  Ba  Ba7  1  0.000  0.000  0.400  1.0
  Ba  Ba8  1  0.000  0.000  0.501  1.0
  Ba  Ba9  1  0.000  0.000  0.700  1.0
  Ti  Ti10  1  0.500  0.500  0.051  1.0
  Ti  Ti11  1  0.500  0.500  0.250  1.0
  Ti  Ti12  1  0.500  0.500  0.150  1.0
  Ti  Ti13  1  0.500  0.500  0.449  1.0
  Ti  Ti14  1  0.500  0.500  0.350  1.0
  Ti  Ti15  1  0.500  0.500  0.547  1.0
  Ti  Ti16  1  0.500  0.500  0.748  1.0
  Ti  Ti17  1  0.500  0.500  0.652  1.0
  Ti  Ti18  1  0.500  0.500  0.850  1.0
  Ti  Ti19  1  0.500  0.500  0.953  1.0
  O  O20  1  0.000  0.500  0.050  1.0
  O  O21  1  0.000  0.500  0.150  1.0
  O  O22  1  0.000  0.500  0.250  1.0
  O  O23  1  0.000  0.500  0.350  1.0
  O  O24  1  0.000  0.500  0.450  1.0
  O  O25  1  0.000  0.500  0.549  1.0
  O  O26  1  0.000  0.500  0.651  1.0
  O  O27  1  0.000  0.500  0.749  1.0
  O  O28  1  0.000  0.500  0.850  1.0
  O  O29  1  0.000  0.500  0.951  1.0
  O  O30  1  0.500  0.000  0.050  1.0
  O  O31  1  0.500  0.500  0.001  1.0
  O  O32  1  0.500  0.000  0.150  1.0
  O  O33  1  0.500  0.000  0.250  1.0
  O  O34  1  0.500  0.500  0.200  1.0
  O  O35  1  0.500  0.500  0.100  1.0
  O  O36  1  0.500  0.000  0.350  1.0
  O  O37  1  0.500  0.000  0.450  1.0
  O  O38  1  0.500  0.500  0.400  1.0
  O  O39  1  0.500  0.500  0.300  1.0
  O  O40  1  0.500  0.000  0.549  1.0
  O  O41  1  0.500  0.500  0.500  1.0
  O  O42  1  0.500  0.000  0.749  1.0
  O  O43  1  0.500  0.500  0.700  1.0
  O  O44  1  0.500  0.000  0.651  1.0
  O  O45  1  0.500  0.000  0.850  1.0
  O  O46  1  0.500  0.000  0.951  1.0
  F  F47  1  0.500  0.500  0.600  1.0
  F  F48  1  0.500  0.500  0.800  1.0
  F  F49  1  0.500  0.500  0.900  1.0
[/CIF]
.
The compound described by K3Ba7Ti10(O9F)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(6), four equivalent O(7), and four equivalent F(1) atoms to form KO8F4 cuboctahedra that share corners with four equivalent K(1)O8F4 cuboctahedra, corners with four equivalent Ba(6)O12 cuboctahedra, corners with four equivalent Ba(7)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra,  a faceface with one Ba(7)O12 cuboctahedra, faces with four equivalent K(1)O8F4 cuboctahedra, faces with four equivalent Ti(6)O5F octahedra, and faces with four equivalent Ti(8)O5F octahedra. In the second K site, K(2) is bonded to four equivalent O(8), four equivalent O(9), and four equivalent F(2) atoms to form KO8F4 cuboctahedra that share corners with four equivalent K(2)O8F4 cuboctahedra, corners with four equivalent K(3)O8F4 cuboctahedra, corners with four equivalent Ba(7)O12 cuboctahedra,  a faceface with one K(3)O8F4 cuboctahedra,  a faceface with one Ba(7)O12 cuboctahedra, faces with four equivalent K(2)O8F4 cuboctahedra, faces with four equivalent Ti(9)O4F2 octahedra, and faces with four equivalent Ti(7)O5F octahedra. In the third K site, K(3) is bonded to four equivalent O(10), four equivalent O(9), and four equivalent F(3) atoms to form KO8F4 cuboctahedra that share corners with four equivalent K(2)O8F4 cuboctahedra, corners with four equivalent K(3)O8F4 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one K(2)O8F4 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with four equivalent K(3)O8F4 cuboctahedra, faces with four equivalent Ti(9)O4F2 octahedra, and faces with four equivalent Ti(10)O5F octahedra. There are seven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(10), and four equivalent O(11) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(3)O8F4 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one K(3)O8F4 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(10)O5F octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(13), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(3)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(12), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(3)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to four equivalent O(15), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with four equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(5)O6 octahedra. In the fifth Ba site, Ba(5) is bonded to four equivalent O(14), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Ba(5)O12 cuboctahedra, corners with four equivalent Ba(6)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with four equivalent Ba(5)O12 cuboctahedra, faces with four equivalent Ti(4)O6 octahedra, and faces with four equivalent Ti(5)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to four equivalent O(16), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O8F4 cuboctahedra, corners with four equivalent Ba(5)O12 cuboctahedra, corners with four equivalent Ba(6)O12 cuboctahedra,  a faceface with one K(1)O8F4 cuboctahedra,  a faceface with one Ba(5)O12 cuboctahedra, faces with four equivalent Ba(6)O12 cuboctahedra, faces with four equivalent Ti(6)O5F octahedra, and faces with four equivalent Ti(4)O6 octahedra. In the seventh Ba site, Ba(7) is bonded to four equivalent O(17), four equivalent O(7), and four equivalent O(8) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O8F4 cuboctahedra, corners with four equivalent K(2)O8F4 cuboctahedra, corners with four equivalent Ba(7)O12 cuboctahedra,  a faceface with one K(1)O8F4 cuboctahedra,  a faceface with one K(2)O8F4 cuboctahedra, faces with four equivalent Ba(7)O12 cuboctahedra, faces with four equivalent Ti(7)O5F octahedra, and faces with four equivalent Ti(8)O5F octahedra. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), and four equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(10)O5F octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to one O(12), one O(15), and four equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, faces with four equivalent Ba(3)O12 cuboctahedra, and faces with four equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth Ti site, Ti(4) is bonded to one O(14), one O(16), and four equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)O5F octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, faces with four equivalent Ba(5)O12 cuboctahedra, and faces with four equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(15), and four equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Ti(5)O6 octahedra, faces with four equivalent Ba(4)O12 cuboctahedra, and faces with four equivalent Ba(5)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth Ti site, Ti(6) is bonded to one O(16), four equivalent O(6), and one F(1) atom to form TiO5F octahedra that share  a cornercorner with one Ti(8)O5F octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Ti(6)O5F octahedra, faces with four equivalent K(1)O8F4 cuboctahedra, and faces with four equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh Ti site, Ti(7) is bonded to one O(17), four equivalent O(8), and one F(2) atom to form TiO5F octahedra that share  a cornercorner with one Ti(9)O4F2 octahedra,  a cornercorner with one Ti(8)O5F octahedra, corners with four equivalent Ti(7)O5F octahedra, faces with four equivalent K(2)O8F4 cuboctahedra, and faces with four equivalent Ba(7)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth Ti site, Ti(8) is bonded to one O(17), four equivalent O(7), and one F(1) atom to form TiO5F octahedra that share  a cornercorner with one Ti(6)O5F octahedra,  a cornercorner with one Ti(7)O5F octahedra, corners with four equivalent Ti(8)O5F octahedra, faces with four equivalent K(1)O8F4 cuboctahedra, and faces with four equivalent Ba(7)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the ninth Ti site, Ti(9) is bonded to four equivalent O(9), one F(2), and one F(3) atom to form TiO4F2 octahedra that share  a cornercorner with one Ti(10)O5F octahedra,  a cornercorner with one Ti(7)O5F octahedra, corners with four equivalent Ti(9)O4F2 octahedra, faces with four equivalent K(2)O8F4 cuboctahedra, and faces with four equivalent K(3)O8F4 cuboctahedra. The corner-sharing octahedra are not tilted. In the tenth Ti site, Ti(10) is bonded to one O(11), four equivalent O(10), and one F(3) atom to form TiO5F octahedra that share  a cornercorner with one Ti(9)O4F2 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Ti(10)O5F octahedra, faces with four equivalent K(3)O8F4 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(4), two equivalent Ba(5), and two equivalent Ti(5) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(5), two equivalent Ba(6), and two equivalent Ti(4) atoms. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(6), and two equivalent Ti(6) atoms. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(7), and two equivalent Ti(8) atoms. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent K(2), two equivalent Ba(7), and two equivalent Ti(7) atoms. In the ninth O site, O(9) is bonded in a distorted linear geometry to two equivalent K(2), two equivalent K(3), and two equivalent Ti(9) atoms. In the tenth O site, O(10) is bonded in a distorted linear geometry to two equivalent K(3), two equivalent Ba(1), and two equivalent Ti(10) atoms. In the eleventh O site, O(11) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ti(10) atom. In the twelfth O site, O(12) is bonded to four equivalent Ba(3), one Ti(2), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the thirteenth O site, O(13) is bonded to four equivalent Ba(2), one Ti(1), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fourteenth O site, O(14) is bonded to four equivalent Ba(5), one Ti(4), and one Ti(5) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifteenth O site, O(15) is bonded to four equivalent Ba(4), one Ti(2), and one Ti(5) atom to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to four equivalent Ba(6), one Ti(4), and one Ti(6) atom. In the seventeenth O site, O(17) is bonded in a distorted linear geometry to four equivalent Ba(7), one Ti(7), and one Ti(8) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1), one Ti(6), and one Ti(8) atom to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to four equivalent K(2), one Ti(7), and one Ti(9) atom to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third F site, F(3) is bonded to four equivalent K(3), one Ti(10), and one Ti(9) atom to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_K3Ba7Ti10(O9F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.992
_cell_length_b   3.992
_cell_length_c   40.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   651.283
_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
  K  K0  1  0.000  0.000  0.600  1.0
  K  K1  1  0.000  0.000  0.801  1.0
  K  K2  1  0.000  0.000  0.899  1.0
  Ba  Ba3  1  0.000  0.000  0.999  1.0
  Ba  Ba4  1  0.000  0.000  0.100  1.0
  Ba  Ba5  1  0.000  0.000  0.200  1.0
  Ba  Ba6  1  0.000  0.000  0.300  1.0
  Ba  Ba7  1  0.000  0.000  0.400  1.0
  Ba  Ba8  1  0.000  0.000  0.501  1.0
  Ba  Ba9  1  0.000  0.000  0.700  1.0
  Ti  Ti10  1  0.500  0.500  0.051  1.0
  Ti  Ti11  1  0.500  0.500  0.250  1.0
  Ti  Ti12  1  0.500  0.500  0.150  1.0
  Ti  Ti13  1  0.500  0.500  0.449  1.0
  Ti  Ti14  1  0.500  0.500  0.350  1.0
  Ti  Ti15  1  0.500  0.500  0.547  1.0
  Ti  Ti16  1  0.500  0.500  0.748  1.0
  Ti  Ti17  1  0.500  0.500  0.652  1.0
  Ti  Ti18  1  0.500  0.500  0.850  1.0
  Ti  Ti19  1  0.500  0.500  0.953  1.0
  O  O20  1  0.000  0.500  0.050  1.0
  O  O21  1  0.000  0.500  0.150  1.0
  O  O22  1  0.000  0.500  0.250  1.0
  O  O23  1  0.000  0.500  0.350  1.0
  O  O24  1  0.000  0.500  0.450  1.0
  O  O25  1  0.000  0.500  0.549  1.0
  O  O26  1  0.000  0.500  0.651  1.0
  O  O27  1  0.000  0.500  0.749  1.0
  O  O28  1  0.000  0.500  0.850  1.0
  O  O29  1  0.000  0.500  0.951  1.0
  O  O30  1  0.500  0.000  0.050  1.0
  O  O31  1  0.500  0.500  0.001  1.0
  O  O32  1  0.500  0.000  0.150  1.0
  O  O33  1  0.500  0.000  0.250  1.0
  O  O34  1  0.500  0.500  0.200  1.0
  O  O35  1  0.500  0.500  0.100  1.0
  O  O36  1  0.500  0.000  0.350  1.0
  O  O37  1  0.500  0.000  0.450  1.0
  O  O38  1  0.500  0.500  0.400  1.0
  O  O39  1  0.500  0.500  0.300  1.0
  O  O40  1  0.500  0.000  0.549  1.0
  O  O41  1  0.500  0.500  0.500  1.0
  O  O42  1  0.500  0.000  0.749  1.0
  O  O43  1  0.500  0.500  0.700  1.0
  O  O44  1  0.500  0.000  0.651  1.0
  O  O45  1  0.500  0.000  0.850  1.0
  O  O46  1  0.500  0.000  0.951  1.0
  F  F47  1  0.500  0.500  0.600  1.0
  F  F48  1  0.500  0.500  0.800  1.0
  F  F49  1  0.500  0.500  0.900  1.0
[/CIF]
.