Materials Data on Li8Te2O9 by Materials Project

Abstract

Li8Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent TeO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three TeO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three TeO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.11–2.31 Å. In the sixteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 1.96–2.37 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three TeO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, and edges with ten LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Te–O bond distances ranging from 1.94–2.48 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Te–O bond distances ranging from 1.95–2.55 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the second O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the third O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–23°. In the fourth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the fifth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the sixth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–19°. In the seventh O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the ninth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the tenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with five OLi5Te octahedra and edges with ten OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with two OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with nine OLi5Te octahedra. The corner-sharing