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Crystal Lab › Ion conductors & batteries

Lithium titanate (spinel anode) Li₄Ti₅O₁₂

Spinel anode (Li[Li₁/₃Ti₅/₃]O₄) · space group Fd-₃m (No. 227) · Z = 8

Symmetry elements and Wyckoff positions (interactive)

Lithium titanate (spinel anode) in Fd-3m

Setting

Loading the group…

Model atom x

y

z

x = 0.10, y = 0.17, z = 0.08

Unit cell

Lattice constants: a = 8.359 Å, b = 8.359 Å, c = 8.359 Å; α = 90°, β = 90°, γ = 90°
Cell volume: 584.1 Å³
Atoms in the cell: 56 (Li 8, Ti 16, O 32)
Formula units Z: 8
Calculated density: 3.79 g cm⁻³
Shortest contact: 1.984 Å

Coordination

Li: CN 4 at 1.98 Å (4 O)
Ti: CN 6 at 1.99 Å (6 O)
O: CN 4 at 1.98 Å (1 Li + 3 Ti)

About the structure

Spinel: ccp O²⁻ with Li in the tetrahedral 8a sites and the octahedral 16d sites shared by Ti and one-sixth Li (drawn here as Ti only — the real crystal has Li₁/₃Ti₅/₃ on 16d at random).
The "zero-strain" anode: Li insertion moves the 8a lithium into empty 16c octahedral sites with almost no change of cell volume, giving very long cycle life at 1.55 V vs Li.
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
Li	0.1250	0.1250	0.1250
Li	0.6250	0.1250	0.6250
Li	0.1250	0.6250	0.6250
Li	0.6250	0.6250	0.1250
Li	0.8750	0.3750	0.3750
Li	0.8750	0.8750	0.8750
Li	0.3750	0.3750	0.8750
Li	0.3750	0.8750	0.3750
Ti	0.5000	0.5000	0.5000
Ti	0.2500	0.7500	0.0000
Ti	0.7500	0.0000	0.2500
Ti	0.0000	0.2500	0.7500
Ti	0.7500	0.2500	0.0000
Ti	0.2500	0.0000	0.7500
Ti	0.0000	0.7500	0.2500
Ti	0.5000	0.0000	0.0000
Ti	0.2500	0.2500	0.5000
Ti	0.7500	0.5000	0.7500
Ti	0.7500	0.7500	0.5000
Ti	0.2500	0.5000	0.2500
Ti	0.0000	0.5000	0.0000
Ti	0.5000	0.2500	0.2500
Ti	0.5000	0.7500	0.7500
Ti	0.0000	0.0000	0.5000
O	0.2620	0.2620	0.2620
O	0.4880	0.9880	0.7620
O	0.9880	0.7620	0.4880
O	0.7620	0.4880	0.9880
O	0.0120	0.5120	0.2380
O	0.7380	0.7380	0.7380
O	0.5120	0.2380	0.0120
O	0.2380	0.0120	0.5120
O	0.5120	0.0120	0.2380
O	0.0120	0.2380	0.5120
O	0.2380	0.5120	0.0120
O	0.9880	0.4880	0.7620
O	0.4880	0.7620	0.9880
O	0.7620	0.9880	0.4880
O	0.2620	0.7620	0.7620
O	0.4880	0.4880	0.2620
O	0.9880	0.2620	0.9880
O	0.0120	0.0120	0.7380
O	0.7380	0.2380	0.2380
O	0.5120	0.7380	0.5120
O	0.5120	0.5120	0.7380
O	0.0120	0.7380	0.0120
O	0.9880	0.9880	0.2620
O	0.4880	0.2620	0.4880
O	0.7620	0.2620	0.7620
O	0.2620	0.4880	0.4880
O	0.2380	0.7380	0.2380
O	0.7380	0.0120	0.0120
O	0.7380	0.5120	0.5120
O	0.2620	0.9880	0.9880
O	0.7620	0.7620	0.2620
O	0.2380	0.2380	0.7380

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

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Open Lithium titanate (spinel anode) in the 3D viewer → · All structures