Materials Data on Rb(WO3)4 by Materials Project

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

DOI:https://doi.org/10.17188/1706887· OSTI ID:1706887

Rb(WO3)4 crystallizes in the monoclinic C2/m 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 eight shorter (3.35 Å) and four longer (3.36 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.28–3.45 Å. There are four inequivalent W+5.75+ sites. In the first W+5.75+ site, W+5.75+ 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 1.93–1.96 Å. In the second W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with three RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the fourth W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with three RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.75+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.75+ 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: 1706887
• Report Number(s): mp-1219848
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Rb-W
Rb(WO3)4
crystal structure