Materials Data on Na4PtO4 by Materials Project

Abstract

Na4PtO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.29 Å. In the second Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.29 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one PtO6 octahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with three NaO6 octahedra, and edges with three equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.25–2.38 Å. In the fourth Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.32 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with three equivalent NaO6 octahedra, edges with five PtO6 octahedra, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.30–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with three equivalent NaO6 octahedra, edges with five PtO6 octahedra, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. In the seventh Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.32 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one PtO6 octahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with three NaO6 octahedra, and edges with three equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.25–2.38 Å. There are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent PtO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one PtO6 octahedra, edges with five NaO6 octahedra, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Pt–O bond distances ranging from 2.06–2.27 Å. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent PtO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one PtO6 octahedra, edges with five NaO6 octahedra, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Pt–O bond distances ranging from 2.05–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of edge and corner-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the third O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form distorted ONa5Pt octahedra that share corners with five ONa4Pt2 octahedra and edges with nine ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–26°. In the fourth O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form distorted ONa4Pt2 octahedra that share corners with five ONa5Pt octahedra and edges with twelve ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the fifth O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form distorted ONa4Pt2 octahedra that share corners with five ONa4Pt2 octahedra and edges with twelve ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the sixth O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form distorted ONa5Pt octahedra that share corners with five ONa5Pt octahedra and edges with nine ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. In the seventh O2- site, O2- is bonded to four Na1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of edge and corner-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–17°.