Materials Data on Y(CuS2)3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319240· OSTI ID:1319240

Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- 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: 1319240
• Report Number(s): mvc-14516
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-S-Y
Y(CuS2)3
crystal structure