Materials Data on Na5Li4Ti5O14 by Materials Project

Abstract

Na5Li4Ti5O14 is Caswellsilverite-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 to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Na–O bond distances ranging from 2.28–2.39 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.07–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.14–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form ONaLi3Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form a mixture of distorted corner and edge-sharing ONa2Li2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the seventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form ONa3LiTi2 octahedra that share corners with six ONaLi3Ti2 octahedra and edges with twelve ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eighth O2- site, O2- is bonded to two Na1+, one Li1+, and three Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa2LiTi3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form ONa2Li2Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the twelfth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form ONa3LiTi2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°.