Materials Data on NaNdCoWO6 by Materials Project

Abstract

NaNdWCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Co2+ atom to form distorted corner-sharing ONd2CoW tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one W6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, one W6+, and one Co2+ atom.