DOI: 10.17188/1743692
title: Materials Data on Na3MnCoNiO6 by Materials Project

description: Na3MnCoNiO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Co–O bond distances ranging from 1.87–2.20 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 2.09–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Mn2+, and one Co3+ atom to form distorted ONa3Mn2Co octahedra that share corners with six ONa3CoNi2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+, one Mn2+, and two equivalent Ni4+ atoms to form distorted ONa3MnNi2 octahedra that share corners with six ONa3CoNi2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three Na1+, two equivalent Co3+, and one Ni4+ atom to form ONa3Co2Ni octahedra that share corners with six ONa3MnCo2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to three Na1+, two equivalent Mn2+, and one Ni4+ atom to form a mixture of distorted edge and corner-sharing ONa3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Na1+, one Co3+, and two equivalent Ni4+ atoms to form a mixture of edge and corner-sharing ONa3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to three Na1+, one Mn2+, and two equivalent Co3+ atoms to form distorted ONa3MnCo2 octahedra that share corners with six ONa3MnNi2 octahedra and edges with twelve ONa3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°.