Materials Data on YCuS2 by Materials Project

Dataset · Tue Jun 07 04:00:00 EDT 2011

DOI:https://doi.org/10.17188/1189222· OSTI ID:1189222

YCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Y–S bond distances ranging from 2.67–2.82 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Y3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SY3Cu3 octahedra.

• 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: 1189222
• Report Number(s): mp-12843
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-S-Y
YCuS2
crystal structure