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Title: Materials Data on KLiMnO2 by Materials Project

Abstract

KLiMnO2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.87 Å) and four longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.82 Å) and two longer (2.91 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.22 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometrymore » to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-770699
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; KLiMnO2; K-Li-Mn-O
OSTI Identifier:
1300026
DOI:
10.17188/1300026

Citation Formats

The Materials Project. Materials Data on KLiMnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300026.
The Materials Project. Materials Data on KLiMnO2 by Materials Project. United States. doi:10.17188/1300026.
The Materials Project. 2020. "Materials Data on KLiMnO2 by Materials Project". United States. doi:10.17188/1300026. https://www.osti.gov/servlets/purl/1300026. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1300026,
title = {Materials Data on KLiMnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {KLiMnO2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.87 Å) and four longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.82 Å) and two longer (2.91 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.22 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.},
doi = {10.17188/1300026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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