Materials Data on Al2(SeO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1290674· OSTI ID:1290674

Al2(SeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.92 Å) Al–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ 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: 1290674
• Report Number(s): mp-756970
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-O-Se
Al2(SeO4)3
crystal structure