U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1177168
- 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; 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}
}