DOI: 10.17188/1685269
title: Materials Data on Li2Be2H4NF7 by Materials Project

description: Li2Be2F7NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one Li2Be2F7 framework. In the Li2Be2F7 framework, there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.60 Å. In the third Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. In the fourth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.60 Å. There are fourteen 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 trigonal planar geometry to two 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 distorted bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom.