Materials Data on Na8SnSb4 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205619· OSTI ID:1205619

Na8SnSb4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Sb3- atoms to form distorted NaSb6 octahedra that share corners with eighteen equivalent NaSb4 tetrahedra, edges with six equivalent NaSb6 octahedra, faces with two equivalent SnSb4 tetrahedra, and faces with six equivalent NaSb4 tetrahedra. All Na–Sb bond lengths are 3.54 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Sb3- atoms to form distorted NaSb4 tetrahedra that share corners with six equivalent NaSb6 octahedra, corners with two equivalent SnSb4 tetrahedra, corners with twelve equivalent NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with four equivalent NaSb4 tetrahedra, and faces with two equivalent NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are two shorter (3.23 Å) and two longer (3.34 Å) Na–Sb bond lengths. Sn4+ is bonded to four equivalent Sb3- atoms to form SnSb4 tetrahedra that share corners with twelve equivalent NaSb4 tetrahedra, edges with six equivalent NaSb4 tetrahedra, and faces with four equivalent NaSb6 octahedra. All Sn–Sb bond lengths are 2.88 Å. Sb3- is bonded in a 10-coordinate geometry to nine Na1+ and one Sn4+ atom.

• 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: 1205619
• Report Number(s): mp-3138
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-Sb-Sn
Na8SnSb4
crystal structure