Materials Data on K2MgH4 by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1199829
- Report Number(s):
- mp-23956
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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