Materials Data on Ca2YMoO5 by Materials Project

Abstract

Ca2YMoO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.12–2.22 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 2.15–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YMo trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Mo3+ atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YMo trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo3+ atoms.