Materials Data on Rb(WO3)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737889· OSTI ID:1737889

Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.36–3.38 Å. There are six inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.95 Å) and four longer (2.00 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.92 Å) and four longer (1.95 Å) W–O bond length. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.94 Å) and four longer (2.00 Å) W–O bond length. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–O bond length. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.92 Å) and four longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.90–1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms.

• 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: 1737889
• Report Number(s): mp-1179800
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Rb-W
Rb(WO3)3
crystal structure