Materials Data on Sb2(SeO4)3 by Materials Project

Dataset · Fri May 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1306400· OSTI ID:1306400

Sb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.35 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.32 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ 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: 1306400
• Report Number(s): mp-779462
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sb-Se
Sb2(SeO4)3
crystal structure