Materials Data on Na4Ge2PbS6 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710623· OSTI ID:1710623

Na4PbGe2S6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.91 Å) and four longer (2.99 Å) Na–S bond lengths. 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 two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distances ranging from 2.91–3.00 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.91 Å) and two longer (3.08 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (3.04 Å) and four longer (3.05 Å) Na–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six NaS6 octahedra and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Pb–S bond distances ranging from 3.03–3.05 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the third S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°.

• 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: 1710623
• Report Number(s): mp-1221169
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Na-Pb-S
Na4Ge2PbS6
crystal structure