skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2Mn(NiO3)2 by Materials Project

Abstract

Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share a cornercorner with one OLi3MnNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ni4+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MnNi2 octahedra, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°.« less

Publication Date:
Other Number(s):
mp-762624
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; Li2Mn(NiO3)2; Li-Mn-Ni-O
OSTI Identifier:
1292788
DOI:
10.17188/1292788

Citation Formats

The Materials Project. Materials Data on Li2Mn(NiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292788.
The Materials Project. Materials Data on Li2Mn(NiO3)2 by Materials Project. United States. doi:10.17188/1292788.
The Materials Project. 2020. "Materials Data on Li2Mn(NiO3)2 by Materials Project". United States. doi:10.17188/1292788. https://www.osti.gov/servlets/purl/1292788. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1292788,
title = {Materials Data on Li2Mn(NiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share a cornercorner with one OLi3MnNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ni4+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MnNi2 octahedra, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°.},
doi = {10.17188/1292788},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: