Crystal Lab › Semiconductors & layered solids

Potassium fulleride (superconductor, ordered model) K₃C₆₀

Molecular solid: ccp C₆₀ with K⁺ in all holes · space group Fm-₃ (No. 202) · Z = 4

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Symmetry elements and Wyckoff positions (interactive)

Potassium fulleride (superconductor, ordered model) in Fm-3

Setting

Loading the group…

Model atom x

x = 0.10, y = 0.17, z = 0.08

Unit cell

Lattice constants: a = 14.240 Å, b = 14.240 Å, c = 14.240 Å; α = 90°, β = 90°, γ = 90°
Cell volume: 2887.6 Å³
Atoms in the cell: 252 (C 240, K 12)
Formula units Z: 4
Calculated density: 1.93 g cm⁻³
Shortest contact: 1.400 Å

Coordination

C: CN 1 at 3.79 Å (1 K)
K (octahedral hole): CN 12 at 3.79 Å (12 C)
K (tetrahedral hole): CN 24 at 3.30 Å (24 C)

About the structure

Face-centred cubic array of C₆₀ molecules with K⁺ in every octahedral hole (4b) and every tetrahedral hole (8c) — rock-salt plus fluorite filling of a ccp array, so three cations per fullerene.
A superconductor below 19 K (T꜀ rises with cell size across K, Rb, Cs salts). The real crystal has each C₆₀ disordered over two orientations; this is the ordered model in the subgroup Fm-3, with an ideal truncated-icosahedron molecule.
Idealised ordered model built from the Wyckoff positions of the space group; not a diffraction refinement.

Atom positions (fractional, one cell)

Atom	x	y	z
C	0.7614	0.0000	0.9508
C	0.2386	0.0000	0.9508
C	0.2386	0.0000	0.0492
C	0.7614	0.0000	0.0492
C	0.9508	0.7614	0.0000
C	0.9508	0.2386	0.0000
C	0.0492	0.2386	0.0000
C	0.0492	0.7614	0.0000
C	0.0000	0.9508	0.7614
C	0.0000	0.9508	0.2386
C	0.0000	0.0492	0.2386
C	0.0000	0.0492	0.7614
C	0.7614	0.5000	0.4508
C	0.2386	0.5000	0.4508
C	0.2386	0.5000	0.5492
C	0.7614	0.5000	0.5492
C	0.9508	0.2614	0.5000
C	0.9508	0.7386	0.5000
C	0.0492	0.7386	0.5000
C	0.0492	0.2614	0.5000
C	0.0000	0.4508	0.2614
C	0.0000	0.4508	0.7386
C	0.0000	0.5492	0.7386
C	0.0000	0.5492	0.2614
C	0.2614	0.0000	0.4508
C	0.7386	0.0000	0.4508
C	0.7386	0.0000	0.5492
C	0.2614	0.0000	0.5492
C	0.4508	0.7614	0.5000
C	0.4508	0.2386	0.5000
C	0.5492	0.2386	0.5000
C	0.5492	0.7614	0.5000
C	0.5000	0.9508	0.2614
C	0.5000	0.9508	0.7386
C	0.5000	0.0492	0.7386
C	0.5000	0.0492	0.2614
C	0.2614	0.5000	0.9508
C	0.7386	0.5000	0.9508
C	0.7386	0.5000	0.0492
C	0.2614	0.5000	0.0492
C	0.4508	0.2614	0.0000
C	0.4508	0.7386	0.0000
C	0.5492	0.7386	0.0000
C	0.5492	0.2614	0.0000
C	0.5000	0.4508	0.7614
C	0.5000	0.4508	0.2386
C	0.5000	0.5492	0.2386
C	0.5000	0.5492	0.7614
C	0.7918	0.9205	0.9017
C	0.2082	0.0795	0.9017
C	0.2082	0.9205	0.0983
C	0.7918	0.0795	0.0983
C	0.9017	0.7918	0.9205
C	0.9017	0.2082	0.0795
C	0.0983	0.2082	0.9205
C	0.0983	0.7918	0.0795
C	0.9205	0.9017	0.7918
C	0.0795	0.9017	0.2082
C	0.9205	0.0983	0.2082
C	0.0795	0.0983	0.7918
C	0.2082	0.0795	0.0983
C	0.7918	0.9205	0.0983
C	0.7918	0.0795	0.9017
C	0.2082	0.9205	0.9017
C	0.0983	0.2082	0.0795
C	0.0983	0.7918	0.9205
C	0.9017	0.7918	0.0795
C	0.9017	0.2082	0.9205
C	0.0795	0.0983	0.2082
C	0.9205	0.0983	0.7918
C	0.0795	0.9017	0.7918
C	0.9205	0.9017	0.2082
C	0.7918	0.4205	0.4017
C	0.2082	0.5795	0.4017
C	0.2082	0.4205	0.5983
C	0.7918	0.5795	0.5983
C	0.9017	0.2918	0.4205
C	0.9017	0.7082	0.5795
C	0.0983	0.7082	0.4205
C	0.0983	0.2918	0.5795
C	0.9205	0.4017	0.2918
C	0.0795	0.4017	0.7082
C	0.9205	0.5983	0.7082
C	0.0795	0.5983	0.2918
C	0.2082	0.5795	0.5983
C	0.7918	0.4205	0.5983
C	0.7918	0.5795	0.4017
C	0.2082	0.4205	0.4017
C	0.0983	0.7082	0.5795
C	0.0983	0.2918	0.4205
C	0.9017	0.2918	0.5795
C	0.9017	0.7082	0.4205
C	0.0795	0.5983	0.7082
C	0.9205	0.5983	0.2918
C	0.0795	0.4017	0.2918
C	0.9205	0.4017	0.7082
C	0.2918	0.9205	0.4017
C	0.7082	0.0795	0.4017
C	0.7082	0.9205	0.5983
C	0.2918	0.0795	0.5983
C	0.4017	0.7918	0.4205
C	0.4017	0.2082	0.5795
C	0.5983	0.2082	0.4205
C	0.5983	0.7918	0.5795
C	0.4205	0.9017	0.2918
C	0.5795	0.9017	0.7082
C	0.4205	0.0983	0.7082
C	0.5795	0.0983	0.2918
C	0.7082	0.0795	0.5983
C	0.2918	0.9205	0.5983
C	0.2918	0.0795	0.4017
C	0.7082	0.9205	0.4017
C	0.5983	0.2082	0.5795
C	0.5983	0.7918	0.4205
C	0.4017	0.7918	0.5795
C	0.4017	0.2082	0.4205
C	0.5795	0.0983	0.7082
C	0.4205	0.0983	0.2918
C	0.5795	0.9017	0.2918
C	0.4205	0.9017	0.7082
C	0.2918	0.4205	0.9017
C	0.7082	0.5795	0.9017
C	0.7082	0.4205	0.0983
C	0.2918	0.5795	0.0983
C	0.4017	0.2918	0.9205
C	0.4017	0.7082	0.0795
C	0.5983	0.7082	0.9205
C	0.5983	0.2918	0.0795
C	0.4205	0.4017	0.7918
C	0.5795	0.4017	0.2082
C	0.4205	0.5983	0.2082
C	0.5795	0.5983	0.7918
C	0.7082	0.5795	0.0983
C	0.2918	0.4205	0.0983
C	0.2918	0.5795	0.9017
C	0.7082	0.4205	0.9017
C	0.5983	0.7082	0.0795
C	0.5983	0.2918	0.9205
C	0.4017	0.2918	0.0795
C	0.4017	0.7082	0.9205
C	0.5795	0.5983	0.2082
C	0.4205	0.5983	0.7918
C	0.5795	0.4017	0.7918
C	0.4205	0.4017	0.2082
C	0.8222	0.8409	0.9508
C	0.1779	0.1591	0.9508
C	0.1779	0.8409	0.0492
C	0.8222	0.1591	0.0492
C	0.9508	0.8222	0.8409
C	0.9508	0.1779	0.1591
C	0.0492	0.1779	0.8409
C	0.0492	0.8222	0.1591
C	0.8409	0.9508	0.8222
C	0.1591	0.9508	0.1779
C	0.8409	0.0492	0.1779
C	0.1591	0.0492	0.8222
C	0.1779	0.1591	0.0492
C	0.8222	0.8409	0.0492
C	0.8222	0.1591	0.9508
C	0.1779	0.8409	0.9508
C	0.0492	0.1779	0.1591
C	0.0492	0.8222	0.8409
C	0.9508	0.8222	0.1591
C	0.9508	0.1779	0.8409
C	0.1591	0.0492	0.1779
C	0.8409	0.0492	0.8222
C	0.1591	0.9508	0.8222
C	0.8409	0.9508	0.1779
C	0.8222	0.3409	0.4508
C	0.1779	0.6591	0.4508
C	0.1779	0.3409	0.5492
C	0.8222	0.6591	0.5492
C	0.9508	0.3221	0.3409
C	0.9508	0.6778	0.6591
C	0.0492	0.6778	0.3409
C	0.0492	0.3221	0.6591
C	0.8409	0.4508	0.3221
C	0.1591	0.4508	0.6778
C	0.8409	0.5492	0.6778
C	0.1591	0.5492	0.3221
C	0.1779	0.6591	0.5492
C	0.8222	0.3409	0.5492
C	0.8222	0.6591	0.4508
C	0.1779	0.3409	0.4508
C	0.0492	0.6778	0.6591
C	0.0492	0.3221	0.3409
C	0.9508	0.3221	0.6591
C	0.9508	0.6778	0.3409
C	0.1591	0.5492	0.6778
C	0.8409	0.5492	0.3221
C	0.1591	0.4508	0.3221
C	0.8409	0.4508	0.6778
C	0.3221	0.8409	0.4508
C	0.6778	0.1591	0.4508
C	0.6778	0.8409	0.5492
C	0.3221	0.1591	0.5492
C	0.4508	0.8222	0.3409
C	0.4508	0.1779	0.6591
C	0.5492	0.1779	0.3409
C	0.5492	0.8222	0.6591
C	0.3409	0.9508	0.3221
C	0.6591	0.9508	0.6778
C	0.3409	0.0492	0.6778
C	0.6591	0.0492	0.3221
C	0.6778	0.1591	0.5492
C	0.3221	0.8409	0.5492
C	0.3221	0.1591	0.4508
C	0.6778	0.8409	0.4508
C	0.5492	0.1779	0.6591
C	0.5492	0.8222	0.3409
C	0.4508	0.8222	0.6591
C	0.4508	0.1779	0.3409
C	0.6591	0.0492	0.6778
C	0.3409	0.0492	0.3221
C	0.6591	0.9508	0.3221
C	0.3409	0.9508	0.6778
C	0.3221	0.3409	0.9508
C	0.6778	0.6591	0.9508
C	0.6778	0.3409	0.0492
C	0.3221	0.6591	0.0492
C	0.4508	0.3221	0.8409
C	0.4508	0.6778	0.1591
C	0.5492	0.6778	0.8409
C	0.5492	0.3221	0.1591
C	0.3409	0.4508	0.8222
C	0.6591	0.4508	0.1779
C	0.3409	0.5492	0.1779
C	0.6591	0.5492	0.8222
C	0.6778	0.6591	0.0492
C	0.3221	0.3409	0.0492
C	0.3221	0.6591	0.9508
C	0.6778	0.3409	0.9508
C	0.5492	0.6778	0.1591
C	0.5492	0.3221	0.8409
C	0.4508	0.3221	0.1591
C	0.4508	0.6778	0.8409
C	0.6591	0.5492	0.1779
C	0.3409	0.5492	0.8222
C	0.6591	0.4508	0.8222
C	0.3409	0.4508	0.1779
K K (octahedral hole)	0.5000	0.5000	0.5000
K K (octahedral hole)	0.5000	0.0000	0.0000
K K (octahedral hole)	0.0000	0.5000	0.0000
K K (octahedral hole)	0.0000	0.0000	0.5000
K K (tetrahedral hole)	0.2500	0.2500	0.2500
K K (tetrahedral hole)	0.7500	0.7500	0.2500
K K (tetrahedral hole)	0.7500	0.2500	0.7500
K K (tetrahedral hole)	0.2500	0.7500	0.7500
K K (tetrahedral hole)	0.7500	0.7500	0.7500
K K (tetrahedral hole)	0.2500	0.2500	0.7500
K K (tetrahedral hole)	0.2500	0.7500	0.2500
K K (tetrahedral hole)	0.7500	0.2500	0.2500

Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.

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