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Title: Materials Data on Li5NiHO4 by Materials Project

Abstract

Li5NiHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second 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 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids,more » and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a trigonal planar geometry to three O2- atoms. All Ni–O bond lengths are 1.87 Å. In the second Ni2+ site, Ni2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.88 Å) Ni–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 48–54°. In the second O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 48–58°. In the third O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 54–58°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1177168
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; Li5NiHO4; H-Li-Ni-O
OSTI Identifier:
1665736
DOI:
https://doi.org/10.17188/1665736

Citation Formats

The Materials Project. Materials Data on Li5NiHO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665736.
The Materials Project. Materials Data on Li5NiHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1665736
The Materials Project. 2020. "Materials Data on Li5NiHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1665736. https://www.osti.gov/servlets/purl/1665736. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1665736,
title = {Materials Data on Li5NiHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5NiHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second 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 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a trigonal planar geometry to three O2- atoms. All Ni–O bond lengths are 1.87 Å. In the second Ni2+ site, Ni2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.88 Å) Ni–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 48–54°. In the second O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 48–58°. In the third O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 54–58°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom.},
doi = {10.17188/1665736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}