Crystal structure of the TmAgTe2 compound

First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

“…59 Although the tetragonal phase of TmAgTe 2 is considered as the LT phase as it has a lower symmetry and the energy of the tetragonal phase was $15 meV per atom lower than the trigonal phase in the computational study, Gulay et al could obtain the trigonal phase at room temperature if the samples were annealed to 870 K and quenched in air. 60 We annealed the samples at 870 K, following by quenching the sample in water, conrming the trigonal phase. However, the trigonal phase slowly transformed at elevated temperature (650 K < T < 740 K) indicating that the trigonal phase is metastable at room temperature, as also discussed by Zhu et al 22 The Mg-and Zndoped TmAgTe 2 compounds crystallize in the HT trigonal phase, even if annealed at the same temperature as the parent compound, and no evidence of the LT tetragonal phase was observed.…”

HfMnSb2: A Metal‐Ordered NiAs‐type Pnictide with a Conical Spin Order

“…The NiAs‐type structure is also capable of forming cation order, but only with the 1:1 order in a layered arrangement known as a LiTiS 2 ‐type structure. Many examples are found in chalcogenides A + B 3+ Ch 2 (Ch=S, Se, Te) . Particularly interesting is the case when B 3+ is a magnetic ion, as the layered cation order introduces geometrical frustration based on a triangular lattice, combined with itinerancy.…”

“…The LiTiS 2 ‐type structure has been almost exclusively limited to chalcogenides (A + B 3+ Ch 2 ) . These are prepared either by solid‐state syntheses (such as TlCrTe 2 , CdInS 2 ), or by intercalation reactions for CdI 2 ‐type compounds (such as LiVS 2 , KCrSe 2 ) . Metal‐deficient phases are also observed (for example, Fe 0.16 ZrSe 1.94 , Cr 0.25 TiTe 2 , Ti 0.33 TiTe 2 ).…”

HfMnSb2: A Metal‐Ordered NiAs‐type Pnictide with a Conical Spin Order

“…[1,13] TheL iTiS 2 -type structure has been almost exclusively limited to chalcogenides (A + B 3+ Ch 2 ). [9][10][11] These are prepared either by solid-state syntheses (such as TlCrTe 2 ,CdInS 2 ), [4][5][6]14] or by intercalation reactions for CdI 2 -type compounds (such as LiVS 2 ,K CrSe 2 ). [7][8][9][10] Metal-deficient phases are also observed (for example,F e 0.16 ZrSe 1.94 ,C r 0.25 TiTe 2 , Ti 0.33 TiTe 2 [15] ).…”

“…Many examples are found in chalcogenides A + B 3+ Ch 2 (Ch = S, Se,T e). [4][5][6][7][8][9][10] Particularly interesting is the case when B 3+ is am agnetic ion, as the layered cation order introduces geometrical frustration based on at riangular lattice,c ombined with itinerancy. Fore xample,L iVS 2 shows an anomalous metallic state.…”