Materials Data on KV(CuS2)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279707· OSTI ID:1279707

KV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 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 six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ 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: 1279707
• Report Number(s): mp-6376
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-K-S-V
KV(CuS2)2
crystal structure