Materials Data on Ba2NdMoO6 by Materials Project

Abstract

Ba2NdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Nd–O bond distances ranging from 2.07–2.34 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Mo–O bond distances ranging from 2.04–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.