Title: Materials Data on Li2NiO2F by Materials Project

Abstract

Li2NiO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2more » octahedra, edges with three equivalent NiO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. Both Li–O bond lengths are 1.99 Å. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent NiO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Li–O bond lengths are 2.08 Å. All Li–F bond lengths are 2.06 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 2.04–2.07 Å. In the second Ni3+ site, Ni3+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with six LiO4F2 octahedra and edges with twelve LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. Both Ni–O bond lengths are 1.89 Å. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–F bond lengths. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form OLi3Ni3 octahedra that share corners with two FLi5Ni octahedra, corners with four OLi3Ni3 octahedra, edges with two FLi5Ni octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to five Li1+ and one Ni3+ atom to form OLi5Ni octahedra that share corners with two FLi5Ni octahedra, corners with four OLi3Ni3 octahedra, edges with four OLi3Ni3 octahedra, and edges with eight FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form OLi3Ni3 octahedra that share corners with two FLi5Ni octahedra, corners with four OLi3Ni3 octahedra, edges with two FLi5Ni octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni3+ atoms to form OLi3Ni3 octahedra that share corners with two FLi5Ni octahedra, corners with four OLi3Ni3 octahedra, edges with two FLi5Ni octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Ni3+ atom to form FLi5Ni octahedra that share corners with two FLi5Ni octahedra, corners with four OLi3Ni3 octahedra, edges with five FLi5Ni octahedra, and edges with seven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second F1- site, F1- is bonded to five Li1+ and one Ni3+ atom to form FLi5Ni octahedra that share corners with two FLi5Ni octahedra, corners with four OLi3Ni3 octahedra, edges with five FLi5Ni octahedra, and edges with seven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-765501

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; Li2NiO2F; F-Li-Ni-O

OSTI Identifier:

1296083

DOI:

https://doi.org/10.17188/1296083