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Title: Materials Data on Li7V6Ni5O24 by Materials Project

Abstract

Li7V6Ni5O24 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with three LiO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with three LiO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with three LiO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four NiO6 octahedra. There are two shorter (2.10more » Å) and four longer (2.13 Å) Li–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.74–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are four inequivalent Ni+2.20+ sites. In the first Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.09 Å. In the second Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four LiO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ni–O bond lengths. In the third Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four LiO6 octahedra. All Ni–O bond lengths are 2.06 Å. In the fourth Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769574
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; Li7V6Ni5O24; Li-Ni-O-V
OSTI Identifier:
1298908
DOI:
10.17188/1298908

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li7V6Ni5O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298908.
Persson, Kristin, & Project, Materials. Materials Data on Li7V6Ni5O24 by Materials Project. United States. doi:10.17188/1298908.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li7V6Ni5O24 by Materials Project". United States. doi:10.17188/1298908. https://www.osti.gov/servlets/purl/1298908. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298908,
title = {Materials Data on Li7V6Ni5O24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li7V6Ni5O24 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with three LiO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with three LiO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with three LiO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four NiO6 octahedra. There are two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.74–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are four inequivalent Ni+2.20+ sites. In the first Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.09 Å. In the second Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four LiO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ni–O bond lengths. In the third Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four LiO6 octahedra. All Ni–O bond lengths are 2.06 Å. In the fourth Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Ni+2.20+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Ni+2.20+ atoms.},
doi = {10.17188/1298908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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