DOI: 10.17188/1201446
title: Materials Data on Na3NbO4 by Materials Project

description: Na3NbO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four NbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are four shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.33 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Nb–O bond distances ranging from 1.91–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and three Nb5+ atoms to form distorted ONa3Nb3 octahedra that share a cornercorner with one ONa3Nb3 octahedra and edges with three ONa5Nb octahedra. The corner-sharing octahedral tilt angles are 0°.