Materials Data on LiBeH8CNOF4 by Materials Project

Abstract

LiBeF4CH3NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules; four water molecules; and one LiBeF4 sheet oriented in the (0, 0, 1) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 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 1.54–1.59 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 single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent 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.