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Title: Materials Data on Cs3MnH5 by Materials Project

Abstract

Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643706
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; Cs3MnH5; Cs-H-Mn
OSTI Identifier:
1280346
DOI:
10.17188/1280346

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3MnH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280346.
Persson, Kristin, & Project, Materials. Materials Data on Cs3MnH5 by Materials Project. United States. doi:10.17188/1280346.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3MnH5 by Materials Project". United States. doi:10.17188/1280346. https://www.osti.gov/servlets/purl/1280346. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280346,
title = {Materials Data on Cs3MnH5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.},
doi = {10.17188/1280346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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