The crystal structure described by K9In9GeSb22 crystallizes in the triclinic P1 space group. There are nine inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Sb(11), one Sb(15), one Sb(16), one Sb(3), one Sb(6), one Sb(8), and one Sb(9) atom. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Sb(10), one Sb(12), one Sb(15), one Sb(16), one Sb(4), one Sb(5), and one Sb(7) atom. In the third K site, K(3) is bonded to one Sb(1), one Sb(13), one Sb(14), one Sb(8), and one Sb(9) atom to form distorted KSb5 square pyramids that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra,  an edgeedge with one K(4)Sb5 square pyramid,  an edgeedge with one In(7)Sb4 tetrahedra, and  an edgeedge with one Ge(1)InSb3 tetrahedra. In the fourth K site, K(4) is bonded to one Sb(10), one Sb(13), one Sb(14), one Sb(2), and one Sb(7) atom to form distorted KSb5 square pyramids that share  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra,  an edgeedge with one K(3)Sb5 square pyramid,  an edgeedge with one In(9)GeSb3 tetrahedra, and  an edgeedge with one In(8)Sb4 tetrahedra. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(11), one Sb(12), one Sb(2), one Sb(7), and one Sb(8) atom. In the sixth K site, K(6) is bonded in a 7-coordinate geometry to one Sb(10), one Sb(13), one Sb(15), one Sb(17), one Sb(19), one Sb(20), and one Sb(5) atom. In the seventh K site, K(7) is bonded in a 7-coordinate geometry to one Sb(14), one Sb(16), one Sb(18), one Sb(19), one Sb(20), one Sb(6), and one Sb(9) atom. In the eighth K site, K(8) is bonded in a 7-coordinate geometry to one In(5), one Sb(15), one Sb(19), one Sb(2), one Sb(20), one Sb(22), and one Sb(3) atom. In the ninth K site, K(9) is bonded in a 7-coordinate geometry to one In(6), one Sb(1), one Sb(16), one Sb(19), one Sb(20), one Sb(21), and one Sb(4) atom. There are nine inequivalent In sites. In the first In site, In(1) is bonded to one Sb(1), one Sb(11), one Sb(20), and one Sb(5) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  a cornercorner with one Sb(17)KInSb2 trigonal pyramid. In the second In site, In(2) is bonded to one Sb(12), one Sb(19), one Sb(2), and one Sb(6) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  a cornercorner with one Sb(18)KInSb2 trigonal pyramid. In the third In site, In(3) is bonded to one Sb(13), one Sb(16), one Sb(18), and one Sb(5) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra, and  a cornercorner with one Ge(1)InSb3 tetrahedra. In the fourth In site, In(4) is bonded to one Sb(14), one Sb(15), one Sb(17), and one Sb(6) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  a cornercorner with one Ge(1)InSb3 tetrahedra. In the fifth In site, In(5) is bonded to one K(8), one Sb(15), one Sb(19), one Sb(21), and one Sb(8) atom to form distorted InKSb4 tetrahedra that share  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, and  a cornercorner with one Sb(17)KInSb2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the sixth In site, In(6) is bonded to one K(9), one Sb(16), one Sb(20), one Sb(22), and one Sb(7) atom to form distorted InKSb4 tetrahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, and  a cornercorner with one Sb(18)KInSb2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the seventh In site, In(7) is bonded to one Sb(1), one Sb(13), one Sb(19), and one Sb(3) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra, and  an edgeedge with one K(3)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 82°. In the eighth In site, In(8) is bonded to one Sb(14), one Sb(2), one Sb(20), and one Sb(4) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, and  an edgeedge with one K(4)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 81°. In the ninth In site, In(9) is bonded to one Ge(1), one Sb(13), one Sb(15), and one Sb(7) atom to form InGeSb3 tetrahedra that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra, and  an edgeedge with one K(4)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 73°. Ge(1) is bonded to one In(9), one Sb(14), one Sb(16), and one Sb(8) atom to form GeInSb3 tetrahedra that share  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  an edgeedge with one K(3)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 74°. There are twenty-two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one K(3), one K(5), one K(9), one In(1), one In(7), and one Sb(4) atom to form distorted SbK3In2Sb octahedra that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  an edgeedge with one Sb(13)K3In3 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Sb site, Sb(2) is bonded to one K(4), one K(5), one K(8), one In(2), one In(8), and one Sb(3) atom to form distorted SbK3In2Sb octahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra, and  an edgeedge with one Sb(14)K3In2Ge octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one K(1), one K(8), one In(7), one Sb(2), and one Sb(8) atom. In the fourth Sb site, Sb(4) is bonded in a 5-coordinate geometry to one K(2), one K(9), one In(8), one Sb(1), and one Sb(7) atom. In the fifth Sb site, Sb(5) is bonded in a 5-coordinate geometry to one K(2), one K(6), one In(1), one In(3), and one Sb(10) atom. In the sixth Sb site, Sb(6) is bonded in a 5-coordinate geometry to one K(1), one K(7), one In(2), one In(4), and one Sb(9) atom. In the seventh Sb site, Sb(7) is bonded in a 6-coordinate geometry to one K(2), one K(4), one K(5), one In(6), one In(9), and one Sb(4) atom. In the eighth Sb site, Sb(8) is bonded in a 6-coordinate geometry to one K(1), one K(3), one K(5), one In(5), one Ge(1), and one Sb(3) atom. In the ninth Sb site, Sb(9) is bonded to one K(1), one K(3), one K(7), one Sb(10), one Sb(11), and one Sb(6) atom to form distorted SbK3Sb3 pentagonal pyramids that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(14)K3In2Ge octahedra, and  an edgeedge with one Sb(16)K4In2Ge pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 73-84°. In the tenth Sb site, Sb(10) is bonded to one K(2), one K(4), one K(6), one Sb(12), one Sb(5), and one Sb(9) atom to form distorted SbK3Sb3 pentagonal pyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(13)K3In3 octahedra, and  an edgeedge with one Sb(15)K4In3 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 73-84°. In the eleventh Sb site, Sb(11) is bonded in a 5-coordinate geometry to one K(1), one K(5), one In(1), one Sb(17), and one Sb(9) atom. In the twelfth Sb site, Sb(12) is bonded in a 5-coordinate geometry to one K(2), one K(5), one In(2), one Sb(10), and one Sb(18) atom. In the thirteenth Sb site, Sb(13) is bonded to one K(3), one K(4), one K(6), one In(3), one In(7), and one In(9) atom to form SbK3In3 octahedra that share  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one Ge(1)InSb3 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(14)K3In2Ge octahedra,  an edgeedge with one Sb(1)K3In2Sb octahedra,  an edgeedge with one Sb(15)K4In3 pentagonal bipyramid, and  an edgeedge with one Sb(10)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fourteenth Sb site, Sb(14) is bonded to one K(3), one K(4), one K(7), one In(4), one In(8), and one Ge(1) atom to form SbK3In2Ge octahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(2)K3In2Sb octahedra,  an edgeedge with one Sb(13)K3In3 octahedra,  an edgeedge with one Sb(16)K4In2Ge pentagonal bipyramid, and  an edgeedge with one Sb(9)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fifteenth Sb site, Sb(15) is bonded to one K(1), one K(2), one K(6), one K(8), one In(4), one In(5), and one In(9) atom to form distorted SbK4In3 pentagonal bipyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, corners with two equivalent Sb(17)KInSb2 trigonal pyramids,  an edgeedge with one Sb(13)K3In3 octahedra,  an edgeedge with one Sb(16)K4In2Ge pentagonal bipyramid, and  an edgeedge with one Sb(10)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-65°. In the sixteenth Sb site, Sb(16) is bonded to one K(1), one K(2), one K(7), one K(9), one In(3), one In(6), and one Ge(1) atom to form distorted SbK4In2Ge pentagonal bipyramids that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra, corners with two equivalent Sb(18)KInSb2 trigonal pyramids,  an edgeedge with one Sb(14)K3In2Ge octahedra,  an edgeedge with one Sb(15)K4In3 pentagonal bipyramid, and  an edgeedge with one Sb(9)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 39-65°. In the seventeenth Sb site, Sb(17) is bonded to one K(6), one In(4), one Sb(11), and one Sb(21) atom to form distorted SbKInSb2 trigonal pyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(13)K3In3 octahedra, corners with two equivalent Sb(15)K4In3 pentagonal bipyramids,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(5)KSb4 tetrahedra, and  a cornercorner with one In(1)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-91°. In the eighteenth Sb site, Sb(18) is bonded to one K(7), one In(3), one Sb(12), and one Sb(22) atom to form distorted SbKInSb2 trigonal pyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(13)K3In3 octahedra, corners with two equivalent Sb(16)K4In2Ge pentagonal bipyramids,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(6)KSb4 tetrahedra, and  a cornercorner with one In(2)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-88°. In the nineteenth Sb site, Sb(19) is bonded in a 7-coordinate geometry to one K(6), one K(7), one K(8), one K(9), one In(2), one In(5), and one In(7) atom. In the twentieth Sb site, Sb(20) is bonded in a 7-coordinate geometry to one K(6), one K(7), one K(8), one K(9), one In(1), one In(6), and one In(8) atom. In the twenty-first Sb site, Sb(21) is bonded in a distorted rectangular see-saw-like geometry to one K(9), one In(5), one Sb(17), and one Sb(22) atom. In the twenty-second Sb site, Sb(22) is bonded in a distorted rectangular see-saw-like geometry to one K(8), one In(6), one Sb(18), and one Sb(21) atom. is represented by the CIF card [CIF]
data_K9In9GeSb22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.547
_cell_length_b   11.865
_cell_length_c   13.634
_cell_angle_alpha   113.256
_cell_angle_beta   114.157
_cell_angle_gamma   90.810
_symmetry_Int_Tables_number   1
_cell_volume   1531.117
_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  0.129  0.148  0.611  1.0
  K  K1  1  0.870  0.854  0.390  1.0
  K  K2  1  0.452  0.496  0.643  1.0
  K  K3  1  0.547  0.506  0.358  1.0
  K  K4  1  0.500  0.500  0.999  1.0
  K  K5  1  0.873  0.830  0.739  1.0
  K  K6  1  0.126  0.171  0.261  1.0
  K  K7  1  0.122  0.186  0.940  1.0
  K  K8  1  0.878  0.814  0.059  1.0
  In  In9  1  0.239  0.742  0.832  1.0
  In  In10  1  0.760  0.258  0.167  1.0
  In  In11  1  0.250  0.746  0.472  1.0
  In  In12  1  0.750  0.254  0.530  1.0
  In  In13  1  0.756  0.215  0.827  1.0
  In  In14  1  0.244  0.786  0.172  1.0
  In  In15  1  0.574  0.930  0.837  1.0
  In  In16  1  0.425  0.069  0.164  1.0
  In  In17  1  0.588  0.923  0.503  1.0
  Ge  Ge18  1  0.417  0.074  0.498  1.0
  Sb  Sb19  1  0.517  0.757  0.923  1.0
  Sb  Sb20  1  0.483  0.244  0.077  1.0
  Sb  Sb21  1  0.383  0.084  0.823  1.0
  Sb  Sb22  1  0.616  0.915  0.174  1.0
  Sb  Sb23  1  0.123  0.804  0.628  1.0
  Sb  Sb24  1  0.875  0.197  0.372  1.0
  Sb  Sb25  1  0.514  0.761  0.253  1.0
  Sb  Sb26  1  0.481  0.231  0.733  1.0
  Sb  Sb27  1  0.081  0.417  0.523  1.0
  Sb  Sb28  1  0.918  0.583  0.477  1.0
  Sb  Sb29  1  0.123  0.484  0.763  1.0
  Sb  Sb30  1  0.876  0.517  0.237  1.0
  Sb  Sb31  1  0.525  0.761  0.595  1.0
  Sb  Sb32  1  0.470  0.229  0.410  1.0
  Sb  Sb33  1  0.837  0.088  0.643  1.0
  Sb  Sb34  1  0.177  0.924  0.366  1.0
  Sb  Sb35  1  0.867  0.510  0.729  1.0
  Sb  Sb36  1  0.133  0.493  0.272  1.0
  Sb  Sb37  1  0.826  0.093  0.984  1.0
  Sb  Sb38  1  0.172  0.908  0.015  1.0
  Sb  Sb39  1  0.862  0.483  0.930  1.0
  Sb  Sb40  1  0.136  0.518  0.070  1.0
[/CIF]
.
The crystal structure described by K9In9GeSb22 crystallizes in the triclinic P1 space group. There are nine inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Sb(11), one Sb(15), one Sb(16), one Sb(3), one Sb(6), one Sb(8), and one Sb(9) atom. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Sb(10), one Sb(12), one Sb(15), one Sb(16), one Sb(4), one Sb(5), and one Sb(7) atom. In the third K site, K(3) is bonded to one Sb(1), one Sb(13), one Sb(14), one Sb(8), and one Sb(9) atom to form distorted KSb5 square pyramids that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra,  an edgeedge with one K(4)Sb5 square pyramid,  an edgeedge with one In(7)Sb4 tetrahedra, and  an edgeedge with one Ge(1)InSb3 tetrahedra. In the fourth K site, K(4) is bonded to one Sb(10), one Sb(13), one Sb(14), one Sb(2), and one Sb(7) atom to form distorted KSb5 square pyramids that share  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra,  an edgeedge with one K(3)Sb5 square pyramid,  an edgeedge with one In(9)GeSb3 tetrahedra, and  an edgeedge with one In(8)Sb4 tetrahedra. In the fifth K site, K(5) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(11), one Sb(12), one Sb(2), one Sb(7), and one Sb(8) atom. In the sixth K site, K(6) is bonded in a 7-coordinate geometry to one Sb(10), one Sb(13), one Sb(15), one Sb(17), one Sb(19), one Sb(20), and one Sb(5) atom. In the seventh K site, K(7) is bonded in a 7-coordinate geometry to one Sb(14), one Sb(16), one Sb(18), one Sb(19), one Sb(20), one Sb(6), and one Sb(9) atom. In the eighth K site, K(8) is bonded in a 7-coordinate geometry to one In(5), one Sb(15), one Sb(19), one Sb(2), one Sb(20), one Sb(22), and one Sb(3) atom. In the ninth K site, K(9) is bonded in a 7-coordinate geometry to one In(6), one Sb(1), one Sb(16), one Sb(19), one Sb(20), one Sb(21), and one Sb(4) atom. There are nine inequivalent In sites. In the first In site, In(1) is bonded to one Sb(1), one Sb(11), one Sb(20), and one Sb(5) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  a cornercorner with one Sb(17)KInSb2 trigonal pyramid. In the second In site, In(2) is bonded to one Sb(12), one Sb(19), one Sb(2), and one Sb(6) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  a cornercorner with one Sb(18)KInSb2 trigonal pyramid. In the third In site, In(3) is bonded to one Sb(13), one Sb(16), one Sb(18), and one Sb(5) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra, and  a cornercorner with one Ge(1)InSb3 tetrahedra. In the fourth In site, In(4) is bonded to one Sb(14), one Sb(15), one Sb(17), and one Sb(6) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  a cornercorner with one Ge(1)InSb3 tetrahedra. In the fifth In site, In(5) is bonded to one K(8), one Sb(15), one Sb(19), one Sb(21), and one Sb(8) atom to form distorted InKSb4 tetrahedra that share  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, and  a cornercorner with one Sb(17)KInSb2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the sixth In site, In(6) is bonded to one K(9), one Sb(16), one Sb(20), one Sb(22), and one Sb(7) atom to form distorted InKSb4 tetrahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, and  a cornercorner with one Sb(18)KInSb2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the seventh In site, In(7) is bonded to one Sb(1), one Sb(13), one Sb(19), and one Sb(3) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra, and  an edgeedge with one K(3)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 82°. In the eighth In site, In(8) is bonded to one Sb(14), one Sb(2), one Sb(20), and one Sb(4) atom to form InSb4 tetrahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, and  an edgeedge with one K(4)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 81°. In the ninth In site, In(9) is bonded to one Ge(1), one Sb(13), one Sb(15), and one Sb(7) atom to form InGeSb3 tetrahedra that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra, and  an edgeedge with one K(4)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 73°. Ge(1) is bonded to one In(9), one Sb(14), one Sb(16), and one Sb(8) atom to form GeInSb3 tetrahedra that share  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  an edgeedge with one K(3)Sb5 square pyramid. The corner-sharing octahedral tilt angles are 74°. There are twenty-two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one K(3), one K(5), one K(9), one In(1), one In(7), and one Sb(4) atom to form distorted SbK3In2Sb octahedra that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(6)KSb4 tetrahedra,  a cornercorner with one In(8)Sb4 tetrahedra, and  an edgeedge with one Sb(13)K3In3 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Sb site, Sb(2) is bonded to one K(4), one K(5), one K(8), one In(2), one In(8), and one Sb(3) atom to form distorted SbK3In2Sb octahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one In(7)Sb4 tetrahedra, and  an edgeedge with one Sb(14)K3In2Ge octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one K(1), one K(8), one In(7), one Sb(2), and one Sb(8) atom. In the fourth Sb site, Sb(4) is bonded in a 5-coordinate geometry to one K(2), one K(9), one In(8), one Sb(1), and one Sb(7) atom. In the fifth Sb site, Sb(5) is bonded in a 5-coordinate geometry to one K(2), one K(6), one In(1), one In(3), and one Sb(10) atom. In the sixth Sb site, Sb(6) is bonded in a 5-coordinate geometry to one K(1), one K(7), one In(2), one In(4), and one Sb(9) atom. In the seventh Sb site, Sb(7) is bonded in a 6-coordinate geometry to one K(2), one K(4), one K(5), one In(6), one In(9), and one Sb(4) atom. In the eighth Sb site, Sb(8) is bonded in a 6-coordinate geometry to one K(1), one K(3), one K(5), one In(5), one Ge(1), and one Sb(3) atom. In the ninth Sb site, Sb(9) is bonded to one K(1), one K(3), one K(7), one Sb(10), one Sb(11), and one Sb(6) atom to form distorted SbK3Sb3 pentagonal pyramids that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one K(4)Sb5 square pyramid,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(4)Sb4 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(14)K3In2Ge octahedra, and  an edgeedge with one Sb(16)K4In2Ge pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 73-84°. In the tenth Sb site, Sb(10) is bonded to one K(2), one K(4), one K(6), one Sb(12), one Sb(5), and one Sb(9) atom to form distorted SbK3Sb3 pentagonal pyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one K(3)Sb5 square pyramid,  a cornercorner with one In(1)Sb4 tetrahedra,  a cornercorner with one In(2)Sb4 tetrahedra,  a cornercorner with one In(3)Sb4 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(13)K3In3 octahedra, and  an edgeedge with one Sb(15)K4In3 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 73-84°. In the eleventh Sb site, Sb(11) is bonded in a 5-coordinate geometry to one K(1), one K(5), one In(1), one Sb(17), and one Sb(9) atom. In the twelfth Sb site, Sb(12) is bonded in a 5-coordinate geometry to one K(2), one K(5), one In(2), one Sb(10), and one Sb(18) atom. In the thirteenth Sb site, Sb(13) is bonded to one K(3), one K(4), one K(6), one In(3), one In(7), and one In(9) atom to form SbK3In3 octahedra that share  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(16)K4In2Ge pentagonal bipyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one Ge(1)InSb3 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(14)K3In2Ge octahedra,  an edgeedge with one Sb(1)K3In2Sb octahedra,  an edgeedge with one Sb(15)K4In3 pentagonal bipyramid, and  an edgeedge with one Sb(10)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fourteenth Sb site, Sb(14) is bonded to one K(3), one K(4), one K(7), one In(4), one In(8), and one Ge(1) atom to form SbK3In2Ge octahedra that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(15)K4In3 pentagonal bipyramid,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one Sb(17)KInSb2 trigonal pyramid,  a cornercorner with one Sb(18)KInSb2 trigonal pyramid,  an edgeedge with one Sb(2)K3In2Sb octahedra,  an edgeedge with one Sb(13)K3In3 octahedra,  an edgeedge with one Sb(16)K4In2Ge pentagonal bipyramid, and  an edgeedge with one Sb(9)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fifteenth Sb site, Sb(15) is bonded to one K(1), one K(2), one K(6), one K(8), one In(4), one In(5), and one In(9) atom to form distorted SbK4In3 pentagonal bipyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(2)K3In2Sb octahedra,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(5)KSb4 tetrahedra,  a cornercorner with one Ge(1)InSb3 tetrahedra, corners with two equivalent Sb(17)KInSb2 trigonal pyramids,  an edgeedge with one Sb(13)K3In3 octahedra,  an edgeedge with one Sb(16)K4In2Ge pentagonal bipyramid, and  an edgeedge with one Sb(10)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-65°. In the sixteenth Sb site, Sb(16) is bonded to one K(1), one K(2), one K(7), one K(9), one In(3), one In(6), and one Ge(1) atom to form distorted SbK4In2Ge pentagonal bipyramids that share  a cornercorner with one Sb(1)K3In2Sb octahedra,  a cornercorner with one Sb(13)K3In3 octahedra,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one In(9)GeSb3 tetrahedra,  a cornercorner with one In(6)KSb4 tetrahedra, corners with two equivalent Sb(18)KInSb2 trigonal pyramids,  an edgeedge with one Sb(14)K3In2Ge octahedra,  an edgeedge with one Sb(15)K4In3 pentagonal bipyramid, and  an edgeedge with one Sb(9)K3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 39-65°. In the seventeenth Sb site, Sb(17) is bonded to one K(6), one In(4), one Sb(11), and one Sb(21) atom to form distorted SbKInSb2 trigonal pyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(13)K3In3 octahedra, corners with two equivalent Sb(15)K4In3 pentagonal bipyramids,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(5)KSb4 tetrahedra, and  a cornercorner with one In(1)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-91°. In the eighteenth Sb site, Sb(18) is bonded to one K(7), one In(3), one Sb(12), and one Sb(22) atom to form distorted SbKInSb2 trigonal pyramids that share  a cornercorner with one Sb(14)K3In2Ge octahedra,  a cornercorner with one Sb(13)K3In3 octahedra, corners with two equivalent Sb(16)K4In2Ge pentagonal bipyramids,  a cornercorner with one Sb(10)K3Sb3 pentagonal pyramid,  a cornercorner with one Sb(9)K3Sb3 pentagonal pyramid,  a cornercorner with one In(6)KSb4 tetrahedra, and  a cornercorner with one In(2)Sb4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-88°. In the nineteenth Sb site, Sb(19) is bonded in a 7-coordinate geometry to one K(6), one K(7), one K(8), one K(9), one In(2), one In(5), and one In(7) atom. In the twentieth Sb site, Sb(20) is bonded in a 7-coordinate geometry to one K(6), one K(7), one K(8), one K(9), one In(1), one In(6), and one In(8) atom. In the twenty-first Sb site, Sb(21) is bonded in a distorted rectangular see-saw-like geometry to one K(9), one In(5), one Sb(17), and one Sb(22) atom. In the twenty-second Sb site, Sb(22) is bonded in a distorted rectangular see-saw-like geometry to one K(8), one In(6), one Sb(18), and one Sb(21) atom. is represented by the CIF card [CIF]
data_K9In9GeSb22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.547
_cell_length_b   11.865
_cell_length_c   13.634
_cell_angle_alpha   113.256
_cell_angle_beta   114.157
_cell_angle_gamma   90.810
_symmetry_Int_Tables_number   1
_cell_volume   1531.117
_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  0.129  0.148  0.611  1.0
  K  K1  1  0.870  0.854  0.390  1.0
  K  K2  1  0.452  0.496  0.643  1.0
  K  K3  1  0.547  0.506  0.358  1.0
  K  K4  1  0.500  0.500  0.999  1.0
  K  K5  1  0.873  0.830  0.739  1.0
  K  K6  1  0.126  0.171  0.261  1.0
  K  K7  1  0.122  0.186  0.940  1.0
  K  K8  1  0.878  0.814  0.059  1.0
  In  In9  1  0.239  0.742  0.832  1.0
  In  In10  1  0.760  0.258  0.167  1.0
  In  In11  1  0.250  0.746  0.472  1.0
  In  In12  1  0.750  0.254  0.530  1.0
  In  In13  1  0.756  0.215  0.827  1.0
  In  In14  1  0.244  0.786  0.172  1.0
  In  In15  1  0.574  0.930  0.837  1.0
  In  In16  1  0.425  0.069  0.164  1.0
  In  In17  1  0.588  0.923  0.503  1.0
  Ge  Ge18  1  0.417  0.074  0.498  1.0
  Sb  Sb19  1  0.517  0.757  0.923  1.0
  Sb  Sb20  1  0.483  0.244  0.077  1.0
  Sb  Sb21  1  0.383  0.084  0.823  1.0
  Sb  Sb22  1  0.616  0.915  0.174  1.0
  Sb  Sb23  1  0.123  0.804  0.628  1.0
  Sb  Sb24  1  0.875  0.197  0.372  1.0
  Sb  Sb25  1  0.514  0.761  0.253  1.0
  Sb  Sb26  1  0.481  0.231  0.733  1.0
  Sb  Sb27  1  0.081  0.417  0.523  1.0
  Sb  Sb28  1  0.918  0.583  0.477  1.0
  Sb  Sb29  1  0.123  0.484  0.763  1.0
  Sb  Sb30  1  0.876  0.517  0.237  1.0
  Sb  Sb31  1  0.525  0.761  0.595  1.0
  Sb  Sb32  1  0.470  0.229  0.410  1.0
  Sb  Sb33  1  0.837  0.088  0.643  1.0
  Sb  Sb34  1  0.177  0.924  0.366  1.0
  Sb  Sb35  1  0.867  0.510  0.729  1.0
  Sb  Sb36  1  0.133  0.493  0.272  1.0
  Sb  Sb37  1  0.826  0.093  0.984  1.0
  Sb  Sb38  1  0.172  0.908  0.015  1.0
  Sb  Sb39  1  0.862  0.483  0.930  1.0
  Sb  Sb40  1  0.136  0.518  0.070  1.0
[/CIF]
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