Materials Data on NaNd3PtO7 by Materials Project

Abstract

Nd3NaPtO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.71 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with three equivalent PtO6 octahedra and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Nd–O bond distances ranging from 2.33–2.64 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent NdO7 pentagonal bipyramids and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 2.02–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Nd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt square pyramids. In the fifth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt square pyramids. In the sixth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids.