DOI: 10.17188/1284059
title: Materials Data on Zr5I18 by Materials Project

description: (Zr2I9)2Zr11I36 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr11I36 cluster and two Zr2I9 clusters. In the Zr11I36 cluster, there are eleven inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Zr–I bond distances ranging from 2.53–3.44 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.80–3.11 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.81–3.16 Å. In the fourth Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.81–3.11 Å. In the fifth Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.83–3.17 Å. In the sixth Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.83–3.16 Å. In the seventh Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.86–3.06 Å. In the eighth Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.80–3.17 Å. In the ninth Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.83–3.09 Å. In the tenth Zr+3.60+ site, Zr+3.60+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Zr–I bond distances ranging from 2.54–3.45 Å. In the eleventh Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.80–3.11 Å. There are thirty-six inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the ninth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+3.60+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the twelfth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the sixteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+3.60+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the eighteenth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the nineteenth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the twentieth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the twenty-first I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the twenty-third I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+3.60+ atoms. In the twenty-fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the twenty-fifth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the twenty-sixth I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the twenty-seventh I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the twenty-eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+3.60+ atoms. In the twenty-ninth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the thirtieth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+3.60+ atoms. In the thirty-first I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the thirty-second I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the thirty-third I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the thirty-fourth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the thirty-fifth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the thirty-sixth I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In each Zr2I9 cluster, there are two inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form distorted face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.63–3.20 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded to six I1- atoms to form distorted face-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.66–3.27 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom. In the seventh I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the eighth I1- site, I1- is bonded in an L-shaped geometry to two Zr+3.60+ atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Zr+3.60+ atom.