Materials Data on Na2GeS3 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207817· OSTI ID:1207817

Na2GeS3 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 five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with six equivalent NaS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, edges with two equivalent NaS6 octahedra, edges with two equivalent GeS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–84°. There are a spread of Na–S bond distances ranging from 2.85–3.05 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent GeS4 tetrahedra, corners with six equivalent NaS5 trigonal bipyramids, edges with three equivalent NaS6 octahedra, edges with two equivalent GeS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Na–S bond distances ranging from 2.85–3.11 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent NaS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, edges with two equivalent NaS6 octahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Ge–S bond distances ranging from 2.19–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SNa4Ge trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two equivalent Ge4+ atoms.

• 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: 1207817
• Report Number(s): mp-4068
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Na-S
Na2GeS3
crystal structure