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

Title: Materials Data on KMgH3 by Materials Project

Abstract

KMgH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent H1- atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with eight equivalent MgH6 octahedra. All K–H bond lengths are 2.85 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent MgH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–H bond lengths are 2.01 Å. H1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing HK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-23737
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; KMgH3; H-K-Mg
OSTI Identifier:
1199697
DOI:
https://doi.org/10.17188/1199697

Citation Formats

The Materials Project. Materials Data on KMgH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199697.
The Materials Project. Materials Data on KMgH3 by Materials Project. United States. doi:https://doi.org/10.17188/1199697
The Materials Project. 2020. "Materials Data on KMgH3 by Materials Project". United States. doi:https://doi.org/10.17188/1199697. https://www.osti.gov/servlets/purl/1199697. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199697,
title = {Materials Data on KMgH3 by Materials Project},
author = {The Materials Project},
abstractNote = {KMgH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent H1- atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with eight equivalent MgH6 octahedra. All K–H bond lengths are 2.85 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent MgH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–H bond lengths are 2.01 Å. H1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing HK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1199697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}