Materials Data on Al2(WO4)3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319346· OSTI ID:1319346

Al2(WO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four AlO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. 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 eight WO6 octahedra and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight WO6 octahedra and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Al3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Al3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ 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: 1319346
• Report Number(s): mvc-14989
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-O-W
Al2(WO4)3
crystal structure