Materials Data on Sb2(SO4)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298434· OSTI ID:1298434

Sb2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.13–2.62 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There is one shorter (1.43 Å) and three longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ 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: 1298434
• Report Number(s): mp-768484
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-S-Sb
Sb2(SO4)3
crystal structure