|
Comparison of observed (Expt 1 = [45]; Expt 2 = [38]) and calculated IR frequencies for bulk α-FeOOH. |
|||||
| Mode |
Calca |
Calcb,c |
Calcd |
Expt 1 |
Expt 2 |
|
|
|||||
| cm-1 |
(cm-1) |
(cm-1) |
(cm-1) |
(cm-1) |
(cm-1) |
|
|
|||||
| O-H |
3416 |
3400 |
3227 |
3140 |
3200 |
| O-H |
3411 |
3391 |
3217 |
||
| O-H |
3404 |
3385 |
3213 |
||
| O-H |
3396 |
3373 |
3206 |
||
| δ(OH) |
954 |
974 |
1011 |
1000 |
|
| δ(OH) |
930 |
966 |
1007 |
||
| δ(OH) |
901 |
958 |
958 |
||
| δ(OH) |
896 |
911 |
956 |
||
| γ(OH) |
839 |
857 |
934 |
893 |
887 |
| γ(OH) |
810 |
848 |
896 |
||
| γ(OH) |
806 |
830 |
892 |
||
| γ(OH) |
797 |
819 |
888 |
793 |
|
| Fe-Os |
599 |
576 |
640 |
620 |
610 |
| Fe-Os |
547 |
567 |
623 |
||
| Fe-Os |
525 |
558 |
540 |
||
| Fe-Os |
482 |
547 |
538 |
||
| δ(Fe-O-Fe) |
467 |
477 |
526 |
495 |
|
| δ(Fe-O-Fe) |
424 |
461 |
481 |
||
| δ(Fe-O-Fe) |
417 |
453 |
459 |
||
| δ(Fe-O-Fe) |
395 |
441 |
442 |
||
| Fe-Oas |
391 |
426 |
410 |
405 |
|
| Fe-Oas |
376 |
413 |
405 |
||
| Fe-Oas |
371 |
397 |
401 |
||
| Fe-Oas |
357 |
413 |
399 |
||
| O lattice |
348 |
379 |
396 |
||
| O lattice |
345 |
372 |
395 |
||
| O lattice |
343 |
365 |
380 |
||
| O lattice |
321 |
361 |
375 |
||
| Fe-O-Fe |
309 |
354 |
360 |
||
| Fe-O-Fe |
293 |
338 |
334 |
||
| Fe-O-Fe |
284 |
328 |
307 |
||
| Fe-O-Fe |
268 |
314 |
301 |
||
| Fe-O-Fe |
258 |
309 |
293 |
||
| Fe-O-Fe |
254 |
301 |
288 |
||
| Fe-O-Fe |
242 |
287 |
270 |
||
| Fe-O-Fe |
228 |
274 |
266 |
||
| Fe---Fe |
223 |
262 |
255 |
||
| Fe---Fe |
211 |
246 |
241 |
||
| Fe---Fe |
179 |
243 |
237 |
||
| Fe---Fe |
174 |
240 |
206 |
||
| FeO6 rock |
143 |
230 |
185 |
||
| FeO6 |
108 |
210 |
163 |
||
| FeO6 |
78 |
177 |
132 |
||
| FeO6 |
69 |
164 |
117 |
||
| Tunnel Distortion |
24 |
143 |
--- |
||
|
a = 1 × 1 × 1 unit cell; b = 1 × 3 × 2 supercell; c = average of 6 frequencies; d = 1 × 1 × 1 unit cell with SP-GGA+U. | |||||
Kubicki et al. Geochemical Transactions 2008 9:4 doi:10.1186/1467-4866-9-4 |
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