Materials Data on CaWO3 by Materials Project

Abstract

CaWO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.89 Å. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of W–O bond distances ranging from 2.02–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent W4+ atoms to form distorted corner-sharing OCa3W2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent W4+ atoms.