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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KMgH3 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗