Materials Data on Te3WO12 by Materials Project
WTe3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Te–O bond distances ranging from 1.93–1.96 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.