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Title: Materials Data on K3MnH5 by Materials Project

Abstract

K3MnH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.91 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one K1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

Publication Date:
Other Number(s):
mp-643245
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; K3MnH5; H-K-Mn
OSTI Identifier:
1280273
DOI:
10.17188/1280273

Citation Formats

The Materials Project. Materials Data on K3MnH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280273.
The Materials Project. Materials Data on K3MnH5 by Materials Project. United States. doi:10.17188/1280273.
The Materials Project. 2020. "Materials Data on K3MnH5 by Materials Project". United States. doi:10.17188/1280273. https://www.osti.gov/servlets/purl/1280273. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280273,
title = {Materials Data on K3MnH5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3MnH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.91 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one K1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.},
doi = {10.17188/1280273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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