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Title: Materials Data on K3ZnH5 by Materials Project

Abstract

K3ZnH5 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 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.75–2.98 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.80 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Zn2+ 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 0–30°.

Publication Date:
Other Number(s):
mp-643270
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; K3ZnH5; H-K-Zn
OSTI Identifier:
1280283
DOI:
10.17188/1280283

Citation Formats

The Materials Project. Materials Data on K3ZnH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280283.
The Materials Project. Materials Data on K3ZnH5 by Materials Project. United States. doi:10.17188/1280283.
The Materials Project. 2020. "Materials Data on K3ZnH5 by Materials Project". United States. doi:10.17188/1280283. https://www.osti.gov/servlets/purl/1280283. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1280283,
title = {Materials Data on K3ZnH5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ZnH5 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 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.75–2.98 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.80 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Zn2+ 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 0–30°.},
doi = {10.17188/1280283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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