Title: Materials Data on Li15(NiO2)14 by Materials Project

Abstract

Li15(NiO2)14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ni+2.93+ and four O2- atoms. The Li–Ni bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.79–1.95 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra.more » The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.74–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. There are fourteen inequivalent Ni+2.93+ sites. In the first Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form distorted edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the second Ni+2.93+ site, Ni+2.93+ is bonded in a 6-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.16 Å. In the third Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the fourth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the fifth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. In the sixth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the seventh Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is two shorter (1.91 Å) and four longer (2.05 Å) Ni–O bond length. In the eighth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is two shorter (1.90 Å) and four longer (2.05 Å) Ni–O bond length. In the ninth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.91 Å) and four longer (2.05 Å) Ni–O bond length. In the tenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.90 Å) and four longer (2.05 Å) Ni–O bond length. In the eleventh Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the twelfth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. In the thirteenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the fourteenth Ni+2.93+ site, Ni+2.93+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one LiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.93+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.93+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+2.93+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.93+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+2.93+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corn« less

Authors:

The Materials Project

Publication Date:

Thu Jun 04 00:00:00 EDT 2020

Other Number(s):

mp-705910

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; Li15(NiO2)14; Li-Ni-O

OSTI Identifier:

1286107

DOI:

https://doi.org/10.17188/1286107