Materials Data on Cu6GeWS8 by Materials Project

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

DOI:https://doi.org/10.17188/1269744· OSTI ID:1269744

WCu6GeS8 is Stannite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to four S2- atoms to form WS4 tetrahedra that share edges with six CuS4 tetrahedra. All W–S bond lengths are 2.27 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.34 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.29 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the third S2- site, S2- is bonded to one W6+ and three Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six SCu3Ge tetrahedra and edges with three SCu3W tetrahedra. In the fourth S2- site, S2- is bonded to one W6+ and three equivalent Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six equivalent SCu3Ge tetrahedra and edges with three equivalent SCu3W tetrahedra.

• 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: 1269744
• Report Number(s): mp-557225
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-S-W
Cu6GeWS8
crystal structure