Materials Data on Ba4CaCr4Cu2F28 by Materials Project

Abstract

Ba4CaCr4Cu2F28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.70–3.02 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 2.62–3.00 Å. In the third 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 2.61–3.02 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 2.72–3.00 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.63 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.81–1.96 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.92–1.97 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Cr–F bond distances ranging from 1.80–1.96 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–F bond distances ranging from 1.84–2.50 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–F bond distances ranging from 1.84–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu+1.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+3.75+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+3.75+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Cr+3.75+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu+1.50+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu+1.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Cr+3.75+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu+1.50+ atom.