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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Na–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to three Mo and nine Se atoms. All Na–Mo bond lengths are 3.66 Å. There are a spread of Na–Se bond distances ranging from 3.28–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Salt-Assisted 2H-to-1T' Phase Transformation of Transition Metal Dichalcogenides [plus supplemental information]

Phase engineering of nanomaterials (PEN) has demonstrated great potential in the fields of catalysis, electronics, energy storage and conversion, and condensed matter physics. Recently, transition metal dichalcogenides (TMDs) with unconventional metastable phases (e.g., 1T and 1T') have attracted increasing research interest due to their unique and appealing physicochemical properties. However, there is still a lack of a simple, universal, and controlled method for the preparation of large-scale and high-purity unconventional-phase TMD crystals, restricting their further fundamental study and practical applications. Here, a facile, one-step salt-assisted general strategy is reported for the controlled phase transformation of commercially available TMDs with conventional 2H phase, yielding a large amount of metastable 1T'-phase TMDs, including WS 2 , WSe 2 , MoS 2 , and MoSe 2 . It is found that the easily accessible metal salts, such as K 2 C 2 O 4 ·H 2 O, K 2 CO 3 , Na 2 CO 3 , Rb 2 CO 3 , Cs 2 CO 3 , KHCO 3 , NaHCO 3 , and NaC 2 O 4 , can be used to assist the 2H-to-1T' phase transformation, greatly simplifying the synthetic process for producing metastable 1T'-TMDs. Importantly, this method can also be used to prepare 1T'-TMD alloys, such as 1T'-WS 2x Se 2(1–x) . We report this newly developed strategy is robust and highly effective, which can also be used for the phase engineering of other materials with various polymorphs.

1T′ phase↗