Materials Data on Y3CuSiS7 by Materials Project

Dataset · Fri Jul 24 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271851· OSTI ID:1271851

Y3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.

• 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: 1271851
• Report Number(s): mp-561173
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-S-Si-Y
Y3CuSiS7
crystal structure