Materials Data on Ca2Mo2O5 by Materials Project

Abstract

Ca2Mo2O5 crystallizes in the monoclinic P2/m 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 2.41–2.99 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 2.41–3.03 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.98–2.46 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.98–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mo3+ atoms to form edge-sharing OCa4Mo2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Mo3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mo3+ atoms to form edge-sharing OCa4Mo2 octahedra.