Materials Data on In2(SO4)3 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1265116· OSTI ID:1265116

In2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.16 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ 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: 1265116
• Report Number(s): mp-541450
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-O-S
In2(SO4)3
crystal structure