Materials Data on H(WO3)2 by Materials Project

Abstract

(WO3)4H2 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.