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Title: Materials Data on Li2NiO2F by Materials Project

Abstract

Li2NiO2F crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2NiO2F sheet oriented in the (1, 1, -2) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.59–2.00 Å. The Li–F bond length is 2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and two F1- atoms. The Li–O bond length is 2.13 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.45 Å) and one longer (2.07 Å) Li–O bond length. There is one shorter (1.50 Å) and one longer (2.12 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.56–2.01 Å. The Li–F bond length is 2.11more » Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.55 Å) and one longer (1.99 Å) Li–O bond length. There is one shorter (1.59 Å) and one longer (2.08 Å) Li–F bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.63 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.53–2.06 Å. The Li–F bond length is 2.14 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.52 Å) and one longer (2.01 Å) Li–O bond length. There is one shorter (1.54 Å) and one longer (2.12 Å) Li–F bond length. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.43–1.90 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Ni–O bond distances ranging from 1.39–1.91 Å. The Ni–F bond length is 2.09 Å. In the third Ni3+ site, Ni3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Ni–O bond length. There is one shorter (1.57 Å) and one longer (1.61 Å) Ni–F bond length. In the fourth Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.47 Å) and one longer (1.91 Å) Ni–O bond length. There is one shorter (1.63 Å) and one longer (2.08 Å) Ni–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Ni3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ni3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-764731
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:
1295243
DOI:
https://doi.org/10.17188/1295243

Citation Formats

The Materials Project. Materials Data on Li2NiO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295243.
The Materials Project. Materials Data on Li2NiO2F by Materials Project. United States. doi:https://doi.org/10.17188/1295243
The Materials Project. 2020. "Materials Data on Li2NiO2F by Materials Project". United States. doi:https://doi.org/10.17188/1295243. https://www.osti.gov/servlets/purl/1295243. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1295243,
title = {Materials Data on Li2NiO2F by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NiO2F crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2NiO2F sheet oriented in the (1, 1, -2) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.59–2.00 Å. The Li–F bond length is 2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and two F1- atoms. The Li–O bond length is 2.13 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.45 Å) and one longer (2.07 Å) Li–O bond length. There is one shorter (1.50 Å) and one longer (2.12 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.56–2.01 Å. The Li–F bond length is 2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.55 Å) and one longer (1.99 Å) Li–O bond length. There is one shorter (1.59 Å) and one longer (2.08 Å) Li–F bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.63 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.53–2.06 Å. The Li–F bond length is 2.14 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.52 Å) and one longer (2.01 Å) Li–O bond length. There is one shorter (1.54 Å) and one longer (2.12 Å) Li–F bond length. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.43–1.90 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Ni–O bond distances ranging from 1.39–1.91 Å. The Ni–F bond length is 2.09 Å. In the third Ni3+ site, Ni3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Ni–O bond length. There is one shorter (1.57 Å) and one longer (1.61 Å) Ni–F bond length. In the fourth Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.47 Å) and one longer (1.91 Å) Ni–O bond length. There is one shorter (1.63 Å) and one longer (2.08 Å) Ni–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ni3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Ni3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ni3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ni3+ atom.},
doi = {10.17188/1295243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}