DOI: 10.17188/1664779
title: Materials Data on Zr3NbCr4F24 by Materials Project

description: Zr3NbCr4F24 is High-temperature superconductor-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Zr–F bond distances ranging from 2.01–2.08 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Zr–F bond distances ranging from 2.00–2.08 Å. In the third Zr+3.33+ site, Zr+3.33+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Zr–F bond distances ranging from 2.00–2.07 Å. Nb2+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–F bond distances ranging from 1.94–2.08 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NbF6 octahedra and corners with four ZrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–F bond distances ranging from 2.04–2.36 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NbF6 octahedra and corners with four ZrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–F bond distances ranging from 2.04–2.27 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six ZrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–F bond distances ranging from 2.05–2.29 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NbF6 octahedra and corners with four ZrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cr–F bond distances ranging from 2.06–2.28 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Nb2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Nb2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a linear geometry to one Nb2+ and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to one Nb2+ and one Cr3+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a linear geometry to one Nb2+ and one Cr3+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom. In the twentieth F1- site, F1- is bonded in a linear geometry to one Zr+3.33+ and one Cr3+ atom.