Materials Data on Al2(WO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1724779· OSTI ID:1724779

Al2(WO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–36°. All W–O bond lengths are 1.81 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of W–O bond distances ranging from 1.79–1.81 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–36°. All W–O bond lengths are 1.81 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. All W–O bond lengths are 1.81 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a linear 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 linear geometry to one W6+ and one Al3+ atom. 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 bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear 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: 1724779
• Report Number(s): mp-1182999
• Country of Publication: United States
• Language: English

Related Subjects

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