Materials Data on Lu(CuS)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697352· OSTI ID:1697352

Lu(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Lu(CuS)3 sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.64 Å) and three longer (2.77 Å) Lu–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.33 Å) and one longer (2.46 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.21 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.22 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and four equivalent Cu1+ atoms to form distorted SLu3Cu4 pentagonal bipyramids that share corners with three equivalent SLu3Cu3 octahedra, edges with three equivalent SLu3Cu3 octahedra, and edges with nine equivalent SLu3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with three equivalent SLu3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SLu3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°.

• 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: 1697352
• Report Number(s): mp-1222508
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Lu-S
Lu(CuS)3
crystal structure