Table 1 51V NMR parameters
Compound | Unit | δISO (ppm) | |CQ| (MHz) | η Q | δCSA (ppm) | η CSA | σISO (ppm) | α, β, γ (°) | |
|---|---|---|---|---|---|---|---|---|---|
a BiVO4 | VO4 (0Sr, 8Bi) | Exp. | −420.7 (5) | 4.97 (2) | 0.38 (5) | 89 (5) | 0.3 (1) | 80 (20), 0, 0 | |
DFT | −439 | 5.165 | 0.19 | 62.4 | 0.41 | −1527 | 26.5, 0, 0 | ||
Experimental | δ ISO (ppm) | |CQ| (MHz) | η Q | FWHM (ppm) | I (% ± 5) | ||||
b Sr0.1Bi0.9VO3.95 | VO4 (0Sr, 8Bi) | −417 (1) | 4.75 (5) | 0.4 (1) | 14 (1) | 37 | |||
VO4 (1Sr, 7Bi) | −439 (3) | 4.5 (1) | 0.5 (1) | 25 (1) | 33 | ||||
VO4 (2Sr, 6Bi) | −459 (5) | 4.4 (2) | 0.6 (2) | 40 (2) | 24 | ||||
V2O7 | −500 (10) | 4.6 (2) | 0.6 (2) | 66 (8) | 6 | ||||
DFT (2 × 2 × 1) supercell | δ ISO av (ppm) | |CQ|av (MHz) | η Q av | σ (δISO) (ppm) | σ (|CQ|)(MHz) | ||||
c Sr0.125Bi0.875VO3.9375 | VO4 (0Sr, 8Bi) | −446.8 | 5.40 | 0.26 | 13.6 | 0.47 | |||
VO4 (1Sr, 7Bi) | −463.5 | 5.21 | 0.26 | 17.7 | 0.82 | ||||
VO4 (2Sr, 6Bi) | −493.4 | 4.60 | 0.26 | 9.2 | 0.99 | ||||
V2O7 (2Sr, 5–6Bi) | −558.1 | 8.39 | 0.62 | 11 | 1.19 |
