DOI: 10.17188/1748245
title: Materials Data on Ba5Cr3F18 by Materials Project

description: Ba5Cr3F18 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.56–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. There are four inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.99–2.41 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.03–2.44 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with three FBa4 tetrahedra and a cornercorner with one FBa3Cr trigonal pyramid. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+2.67+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Cr+2.67+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr+2.67+ atom. In the fifth F1- site, F1- is bonded to three Ba2+ and one Cr+2.67+ atom to form FBa3Cr trigonal pyramids that share a cornercorner with one FBa4 tetrahedra, a cornercorner with one FBa3Cr trigonal pyramid, and edges with two equivalent FBa2Cr2 tetrahedra. In the sixth F1- site, F1- is bonded to two Ba2+ and two Cr+2.67+ atoms to form distorted FBa2Cr2 tetrahedra that share a cornercorner with one FBa4 tetrahedra, an edgeedge with one FBa2Cr2 tetrahedra, and edges with two equivalent FBa3Cr trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+2.67+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Cr+2.67+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cr+2.67+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr+2.67+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+2.67+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+2.67+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cr+2.67+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr+2.67+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cr+2.67+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+2.67+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+2.67+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+2.67+ atom.