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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb(WO3)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb(WO3)4 by Materials Project

Rb(WO3)4 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.47 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 faces with two RbO12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.36 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two RbO12 cuboctahedra. All Rb–O bond lengths are 3.35 Å. In the fourth Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. There are six shorter (3.36 Å) and six longer (3.37 Å) Rb–O bond lengths. In the fifth Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.35 Å. There are six 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 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 1.93–1.96 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 1.93–1.96 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 four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.92–1.95 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 four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is one shorter (1.93 Å) and five longer (1.95 Å) W–O bond length. In the fifth 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 1.92–1.96 Å. In the sixth 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 0–30°. There is three shorter (1.93 Å) and three longer (1.95 Å) W–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.75+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.75+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb(WO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗