Materials Data on CaWO3 by Materials Project

Abstract

CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.06 Å) and two longer (2.15 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms.