Materials Data on Ca2WO5 by Materials Project
Ca2WO5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma 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 2.29–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.