Materials Data on In3Cu3SiSe8 by Materials Project

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

DOI:https://doi.org/10.17188/1742515· OSTI ID:1742515

Cu3In3SiSe8 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six CuSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Si–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 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: 1742515
• Report Number(s): mp-1224530
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-In-Se-Si
In3Cu3SiSe8
crystal structure