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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaBeH3 by Materials Project

NaBeH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with eight equivalent BeH6 octahedra. All Na–H bond lengths are 2.36 Å. Be2+ is bonded to six equivalent H1- atoms to form BeH6 octahedra that share corners with six equivalent BeH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–H bond lengths are 1.67 Å. H1- is bonded to four equivalent Na1+ and two equivalent Be2+ atoms to form a mixture of distorted corner, edge, and face-sharing HNa4Be2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BeH4 by Materials Project

Na2BeH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Na–H bond distances ranging from 2.24–2.42 Å. Be2+ is bonded in a tetrahedral geometry to four H1- atoms. All Be–H bond lengths are 1.44 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Na1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to four Na1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗