Materials Data on In3S4 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269440· OSTI ID:1269440

The Materials Project

In3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All In–S bond lengths are 2.60 Å. In the second In+2.67+ site, In+2.67+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.69 Å. S2- is bonded to four In+2.67+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1269440
• Report Number(s): mp-556597
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
In3S4
In-S