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DOE OSTI2020

Materials Data on LiBeH4NF4 by Materials Project

LiBeF4NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four ammonium molecules and one LiBeF4 sheet oriented in the (1, 0, 0) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent BeF4 tetrahedra and an edgeedge with one BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.92 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiBeH5(NF2)2 by Materials Project

LiBeF4NH2NH3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one LiBeF4 framework. In the LiBeF4 framework, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗