Table 2. MRCI splittings among the four low-lying magnetic states and effective exchange couplings (meV) for two NN IrO6 octahedra in β-Li2IrO3.
| Energies & effective couplings | B11 | B22 |
|---|---|---|
| E2 (Ψ2) | 0.0 | 0.0 |
| E3 (Ψ3) | 2.1 | 4.2 |
| E1 (Ψ1) | 8.4 | 8.3 |
| ES (ΨS) | 8.7 | 10.5 |
| J | −0.3 | −2.4 |
| K | −14.7 | −11.7 |
| Γxy | −2.1 | −3.9 |
| Γzx = −Γyz | — | 2.0 |
A local coordinate frame is used for each Ir-Ir link (x along the Ir-Ir bond, z perpendicular to the Ir2O2 plaquette). For B1 bonds, the weight of ΦS in ΨS and of Φ3 in Ψ3 is ≈99%. For B2 links, the Φ1–Φ2 mixing is approximately 3–97%, where 
, 
, 
and 
, see text.
1
(Ir-O-Ir) = 94.7°, d(Ir-Ir) = 2.98, d(Ir-O1,2) = 2.025 Å11.
2
(Ir-O-Ir) = 94.4°, d(Ir-Ir) = 2.97, d(Ir-O1) = 2.025, d(Ir-O2) = 2.023 Å11. O1 and O2 are the two bridging O’s.