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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSb by Materials Project

NaSb crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb1- atoms to form a mixture of distorted edge and corner-sharing NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Na–Sb bond distances ranging from 3.27–3.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Na–Sb bond distances ranging from 3.26–3.42 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Sb1- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb(PS3)2 by Materials Project

NaSbP2S6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.41 Å. Sb3+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.56–3.27 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sb3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sb3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI 2 Materials

Alkali pnictogen dichalcogenides–I–V–VI 2 or APnCh 2 –have been identified as promising semiconducting materials for energy conversion devices. However, the controlled nanoscale synthesis and our understanding of the effects of cation ordering and stereochemically active lone pairs on the structures of these ternary compounds remain underdeveloped. Here, we use solution-phase chemistry to synthesize a family of APnCh 2 materials, including LiSbSe 2 , NaSbS 2 , NaSbSe 2 , NaBiS 2 , and NaBiSe 2 . Our approach utilizes alkali metal hydrides (AH) or carboxylates, A(O 2 CR), PnPh 3 , and elemental chalcogens as synthetic precursors and oleylamine or 1-octadecene as solvents. Synthetic manipulation via fine-tuning of reaction temperature enables control over the degree of ordering caused by the Sb 5s 2 lone pair-induced distortions in NaSbS 2 . Pair distribution function analysis demonstrates that the structure of the Sb-containing phases deviates much more from a disordered rock salt structure than that of the Bi-containing phases. This local distortion, induced by the Sb lone pair, leads to a previously unreported noncentrosymmetric NaSbS 2 crystal structure, which is additionally supported by second-harmonic generation measurements. Infrared and multinuclear solid-state NMR spectroscopies show that oleylamine or chelating carboxylates and, in some cases, unreacted precursors (LiH and PnPh 3 ) remain bound to the nanocrystalline surfaces. Further, a deeper understanding of the local atomic environment, long-range ordering, surface chemistry, and optoelectronic properties of these materials may speed up their fundamental study and application.

36 MATERIALS SCIENCE↗