DOI: 10.17188/1691030
title: Materials Data on Na5Ce3Ti6Nb2O24 by Materials Project

description: Na5Ce3Ti6Nb2O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. In the fifth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.46 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.47 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom.