Materials Data on Fe2(WO4)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1690815· OSTI ID:1690815

Fe2(WO4)3 crystallizes in the monoclinic P2_1/c 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–40°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one W6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Fe3+ 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: 1690815
• Report Number(s): mp-1213596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O-W
Fe2(WO4)3
crystal structure