Materials Data on Na11Ti10O21 by Materials Project

Abstract

Na11Ti10O21 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Na–O bond distances ranging from 2.25–2.48 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 TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–O bond distances ranging from 2.36–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with five NaO6 octahedra, and edges with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Na–O bond distances ranging from 2.24–2.27 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–O bond distances ranging from 2.35–2.38 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.27–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. There are eleven inequivalent Ti+3.10+ sites. In the first Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 2.24–2.43 Å. In the second Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the fifth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the sixth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the seventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the eighth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the ninth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 2.02–2.17 Å. In the tenth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 2.05–2.12 Å. In the eleventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the seventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the nineteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the twenty-first O2- site, O2- is bonded to three Na1+ and three Ti+3.1