Table 1 Structural details for the elucidated phases
From: Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze Sr2NaNb5O15
SNN | BNN31 | |||||||
|---|---|---|---|---|---|---|---|---|
Space group (Condensed irreps) | a (Å) | b (Å) | c (Å) | \({{{{{{\rm{S}}}}}}}_{3}\) (Å) | \({\Gamma }_{3}^{-}\) (Å) | \({\Gamma }_{5}^{-}\) (Å) | Relative energy per 46-atom unit cell (eV) | |
P4/mbm | 12.470 | 12.470 | 3.939 | – | – | – | 0.00 | 0.00 |
P4bm (\({\Gamma }_{3}^{-}(a)\)) | 12.437 | 12.437 | 3.996 | – | 1.4273 | – | −0.20 | −0.41 |
\({Amam}({{{{{\rm{S}}}}}}_{3}({{{0,0}}};{a},0))\) | 17.507 | 35.117 | 7.674 | 2.3353 | – | – | −1.36 | – |
\({Ama}2({\Gamma }_{3}^{-}(a)\oplus {{{{{\rm{S}}}}}}_{3}(a,0;{{{0,0}}}))\) | 17.450 | 34.826 | 7.809 | 2.3440 | 0.8499 | – | −1.50 | −0.54 |
\({Aa}({\Gamma }_{3}^{-}(a)\oplus {\Gamma }_{5}^{-}(a,a)\oplus {{{{{\rm{S}}}}}}_{3}(a,0;{{{0,0}}}))\) | 17.615 | 34.828 | 7.752 | 2.2820 | 0.5881 | 0.8905 | −1.63 | – |
