Title: Materials Data on Li5Mn5(NiO6)2 by Materials Project

Abstract

Li5Mn5(NiO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three MnO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three MnO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with fourmore » LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 2.09–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three MnO6 octahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 2.06–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.04–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to two Li1+, three Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Mn3Ni octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+, two Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, three Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Mn3Ni octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+, two Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to two Li1+, three Mn3+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Mn3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–7°.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-774245

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; Li5Mn5(NiO6)2; Li-Mn-Ni-O

OSTI Identifier:

1302435

DOI:

https://doi.org/10.17188/1302435