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Title: Materials Data on K2MgH4 by Materials Project

Abstract

K2MgH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine H1- atoms. There are four shorter (2.82 Å) and five longer (2.86 Å) K–H bond lengths. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent K1+ and one Mg2+ atom to form distorted HK5Mg octahedra that share corners with seventeen HK5Mg octahedra, edges with eight equivalent HK5Mg octahedra, and faces with four equivalent HK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second H1- site, H1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form distorted HK4Mg2 octahedra that share corners with fourteen HK5Mg octahedra, edges with two equivalent HK4Mg2 octahedra, and faces with eight HK5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

Publication Date:
Other Number(s):
mp-23956
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; K2MgH4; H-K-Mg
OSTI Identifier:
1199829
DOI:
https://doi.org/10.17188/1199829

Citation Formats

The Materials Project. Materials Data on K2MgH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199829.
The Materials Project. Materials Data on K2MgH4 by Materials Project. United States. doi:https://doi.org/10.17188/1199829
The Materials Project. 2020. "Materials Data on K2MgH4 by Materials Project". United States. doi:https://doi.org/10.17188/1199829. https://www.osti.gov/servlets/purl/1199829. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199829,
title = {Materials Data on K2MgH4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MgH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine H1- atoms. There are four shorter (2.82 Å) and five longer (2.86 Å) K–H bond lengths. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent K1+ and one Mg2+ atom to form distorted HK5Mg octahedra that share corners with seventeen HK5Mg octahedra, edges with eight equivalent HK5Mg octahedra, and faces with four equivalent HK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second H1- site, H1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form distorted HK4Mg2 octahedra that share corners with fourteen HK5Mg octahedra, edges with two equivalent HK4Mg2 octahedra, and faces with eight HK5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–59°.},
doi = {10.17188/1199829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}