Materials Data on LiNbF5 by Materials Project

Abstract

LiNbF5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four NbF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.83–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four NbF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.83–2.01 Å. There are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with two equivalent NbF6 octahedra and corners with six LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–F bond distances ranging from 1.99–2.07 Å. In the second Nb4+ site, Nb4+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with two NbF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–F bond distances ranging from 1.91–2.17 Å. In the third Nb4+ site, Nb4+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with two equivalent NbF6 octahedra and corners with six LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–F bond distances ranging from 1.99–2.07 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Nb4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Nb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Nb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Nb4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Nb4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Nb4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Nb4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Nb4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Nb4+ atom.