Materials Data on NaLiBeF4 by Materials Project
NaLiBeF4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent LiF6 octahedra, corners with four equivalent BeF4 tetrahedra, edges with two equivalent LiF6 octahedra, and an edgeedge with one BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Na–F bond distances ranging from 2.26–2.46 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent NaF6 octahedra, an edgeedge with one NaF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded to one Na1+, two equivalent Li1+, and one Be2+ atom to form distorted corner-sharing FNaLi2Be trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Li1+, and one Be2+ atom.