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Title: Materials Data on Li7MnNi3(PO4)6 by Materials Project

Abstract

Li7MnNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.11 Å) and three longer (2.70 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.97 Å) Mn–O bond length. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners withmore » six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-780131
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; Li7MnNi3(PO4)6; Li-Mn-Ni-O-P
OSTI Identifier:
1306844
DOI:
10.17188/1306844

Citation Formats

The Materials Project. Materials Data on Li7MnNi3(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306844.
The Materials Project. Materials Data on Li7MnNi3(PO4)6 by Materials Project. United States. doi:10.17188/1306844.
The Materials Project. 2020. "Materials Data on Li7MnNi3(PO4)6 by Materials Project". United States. doi:10.17188/1306844. https://www.osti.gov/servlets/purl/1306844. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306844,
title = {Materials Data on Li7MnNi3(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7MnNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.11 Å) and three longer (2.70 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.97 Å) Mn–O bond length. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one P5+ atom.},
doi = {10.17188/1306844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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