Materials Data on Sb2(SO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1305193· OSTI ID:1305193

Sb2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted 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 2.07–2.76 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.18–2.41 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted 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: 1305193
• Report Number(s): mp-777615
• Country of Publication: United States
• Language: English

Related Subjects

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