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Title: Materials Data on NaLiNiPO4F by Materials Project

Abstract

NaLiNiPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. There are one shorter (2.45 Å) and one longer (2.61 Å) Na–F bond lengths. Li1+ is bonded to three O2- and two equivalent F1- atoms to form distorted LiO3F2 tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with two equivalent LiO3F2 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with two equivalent NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are one shorter (1.92 Å) and one longer (2.70 Å) Li–F bond lengths. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent LiO3F2 tetrahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent NiO4F2 octahedra, and edges with two equivalent LiO3F2 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Ni–F bond lengths. P5+ is bondedmore » to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO4F2 octahedra and corners with three equivalent LiO3F2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and two equivalent Ni2+ atoms.« less

Publication Date:
Other Number(s):
mp-1200250
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaLiNiPO4F; F-Li-Na-Ni-O-P
OSTI Identifier:
1749601
DOI:
https://doi.org/10.17188/1749601

Citation Formats

The Materials Project. Materials Data on NaLiNiPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749601.
The Materials Project. Materials Data on NaLiNiPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1749601
The Materials Project. 2020. "Materials Data on NaLiNiPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1749601. https://www.osti.gov/servlets/purl/1749601. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749601,
title = {Materials Data on NaLiNiPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NaLiNiPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. There are one shorter (2.45 Å) and one longer (2.61 Å) Na–F bond lengths. Li1+ is bonded to three O2- and two equivalent F1- atoms to form distorted LiO3F2 tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with two equivalent LiO3F2 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with two equivalent NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are one shorter (1.92 Å) and one longer (2.70 Å) Li–F bond lengths. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent LiO3F2 tetrahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent NiO4F2 octahedra, and edges with two equivalent LiO3F2 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Ni–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO4F2 octahedra and corners with three equivalent LiO3F2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and two equivalent Ni2+ atoms.},
doi = {10.17188/1749601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}