Materials Data on La4Cu4SeS3O4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704493· OSTI ID:1704493

(LaO)4Cu4SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4SeS3 sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4SeS3 sheet, Cu1+ is bonded to one Se2- and three S2- atoms to form a mixture of edge and corner-sharing CuSeS3 tetrahedra. The Cu–Se bond length is 2.50 Å. All Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

• 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: 1704493
• Report Number(s): mp-1223082
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-La-O-S-Se
La4Cu4SeS3O4
crystal structure