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Title: Materials Data on K5Mn3O6 by Materials Project

Abstract

K5Mn3O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.38 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with six MnO4 trigonal pyramids and an edgeedge with one MnO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramidsmore » that share corners with two equivalent KO4 trigonal pyramids and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.11 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids, an edgeedge with one KO4 trigonal pyramid, and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four K1+ and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and two Mn+2.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194679
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; K5Mn3O6; K-Mn-O
OSTI Identifier:
1674899
DOI:
https://doi.org/10.17188/1674899

Citation Formats

The Materials Project. Materials Data on K5Mn3O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674899.
The Materials Project. Materials Data on K5Mn3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1674899
The Materials Project. 2020. "Materials Data on K5Mn3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1674899. https://www.osti.gov/servlets/purl/1674899. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1674899,
title = {Materials Data on K5Mn3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {K5Mn3O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.38 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with six MnO4 trigonal pyramids and an edgeedge with one MnO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.11 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two equivalent KO4 trigonal pyramids, an edgeedge with one KO4 trigonal pyramid, and edges with two MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four K1+ and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Mn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and two Mn+2.33+ atoms.},
doi = {10.17188/1674899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}