Materials Data on NaLaS2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282629· OSTI ID:1282629

NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent LaS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent LaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.91 Å) and two longer (3.25 Å) Na–S bond lengths. La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent LaS6 octahedra, edges with four equivalent LaS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.88 Å) and four longer (2.91 Å) La–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.91 Å) and one longer (3.25 Å) S–Na bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SNa3La3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282629
• Report Number(s): mp-675230
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Na-S
NaLaS2
crystal structure