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Title: Materials Data on Li4Mn3Ni3(PO4)6 by Materials Project

Abstract

Li4Mn3Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.12–2.44 Å. In the second 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 2.05–2.65 Å. In the third 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 2.05–2.69 Å. In the fourth 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 2.07–2.69 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distortedmore » MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.28 Å. 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 NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. 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 and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the third 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 and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-four 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 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1300348
Report Number(s):
mp-771186
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li4Mn3Ni3(PO4)6; Li-Mn-Ni-O-P

Citation Formats

The Materials Project. Materials Data on Li4Mn3Ni3(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300348.
The Materials Project. Materials Data on Li4Mn3Ni3(PO4)6 by Materials Project. United States. https://doi.org/10.17188/1300348
The Materials Project. 2020. "Materials Data on Li4Mn3Ni3(PO4)6 by Materials Project". United States. https://doi.org/10.17188/1300348. https://www.osti.gov/servlets/purl/1300348.
@article{osti_1300348,
title = {Materials Data on Li4Mn3Ni3(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Mn3Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.12–2.44 Å. In the second 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 2.05–2.65 Å. In the third 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 2.05–2.69 Å. In the fourth 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 2.07–2.69 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.28 Å. 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 NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. 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 and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the third 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 and a faceface with one MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-four 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 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Ni+2.67+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom.},
doi = {10.17188/1300348},
url = {https://www.osti.gov/biblio/1300348}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}