Materials Data on NaNdMgWO6 by Materials Project

Abstract

NaMgNdWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.69 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of W–O bond distances ranging from 1.86–2.09 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 Mg2+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one W6+ atom to form distorted corner-sharing ONd2MgW tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, two equivalent Nd3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, two equivalent Nd3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one Nd3+, and one W6+ atom.