DOI: 10.17188/1272613
title: Materials Data on LiZr3H18N4F19 by Materials Project

description: LiZr3H2F19(NH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one LiZr3H2F19 framework. In the LiZr3H2F19 framework, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent LiF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Zr–F bond distances ranging from 2.02–2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a distorted water-like geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Zr4+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1+ atom.