Title: Materials Data on Li8Nb2O9 by Materials Project

Abstract

Li8Nb2O9 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 LiO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three NbO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 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 2.00–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three NbO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent NbO6more » octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. In the fourth 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 NbO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent NbO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 1.97–2.17 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 seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 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 1.99–2.11 Å. In the sixth 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 NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.99–2.12 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 NbO6 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 2.00–2.10 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 NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the ninth 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 NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the tenth 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 NbO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 square pyramids, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 square pyramids, edges with two NbO6 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 2.10–2.35 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 NbO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fifteenth 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 NbO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the sixteenth 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 NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three NbO6 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 1–11°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 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 1–11°. There are a spread of Nb–O bond distances ranging from 1.94–2.16 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with five OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–18°. In the fourth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–30°. In the fifth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with three OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the seventh O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the eighth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the ninth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 4–28°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–28°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–30°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with four OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles« less

Authors:

The Materials Project

Publication Date:

Wed Jul 15 00:00:00 EDT 2020

Other Number(s):

mp-28030

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li8Nb2O9; Li-Nb-O

OSTI Identifier:

1202164

DOI:

https://doi.org/10.17188/1202164