Materials Data on Ca2W2O5 by Materials Project

Abstract

Ca2W2O5 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 2.01–2.39 Å. In the second W3+ site, W3+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 1.99–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent W3+ atoms to form edge-sharing OCa4W2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two W3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two W3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent W3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent W3+ atoms to form edge-sharing OCa4W2 octahedra.