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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2MgH4 by Materials Project

Cs2MgH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine H1- atoms. There are eight shorter (3.06 Å) and one longer (3.36 Å) Cs–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 (1.96 Å) and four longer (2.16 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MgH4 by Materials Project

Cs2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.29 Å. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.85–1.87 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗