DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZrCoH3 by Materials Project

Abstract

ZrCoH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.13–2.24 Å. Co1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.61 Å) and two longer (1.77 Å) Co–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Co1+ atoms to form HZr3Co2 trigonal bipyramids that share corners with fourteen equivalent HZr3Co tetrahedra, corners with four equivalent HZr3Co2 trigonal bipyramids, edges with four equivalent HZr3Co tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form distorted HZr3Co tetrahedra that share corners with eight equivalent HZr3Co tetrahedra, corners with seven equivalent HZr3Co2 trigonal bipyramids, edges with four equivalent HZr3Co tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1188065
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; ZrCoH3; Co-H-Zr
OSTI Identifier:
1747944
DOI:
https://doi.org/10.17188/1747944

Citation Formats

The Materials Project. Materials Data on ZrCoH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747944.
The Materials Project. Materials Data on ZrCoH3 by Materials Project. United States. doi:https://doi.org/10.17188/1747944
The Materials Project. 2020. "Materials Data on ZrCoH3 by Materials Project". United States. doi:https://doi.org/10.17188/1747944. https://www.osti.gov/servlets/purl/1747944. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747944,
title = {Materials Data on ZrCoH3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCoH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.13–2.24 Å. Co1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.61 Å) and two longer (1.77 Å) Co–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Co1+ atoms to form HZr3Co2 trigonal bipyramids that share corners with fourteen equivalent HZr3Co tetrahedra, corners with four equivalent HZr3Co2 trigonal bipyramids, edges with four equivalent HZr3Co tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form distorted HZr3Co tetrahedra that share corners with eight equivalent HZr3Co tetrahedra, corners with seven equivalent HZr3Co2 trigonal bipyramids, edges with four equivalent HZr3Co tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.},
doi = {10.17188/1747944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}