Materials Data on Ba4CaFe4Cu2F28 by Materials Project

Abstract

Ba4CaFe4Cu2F28 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 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.22 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.58 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.87–2.17 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–2.03 Å. In the third Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.92–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.87–2.17 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.77–2.52 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.77–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Fe3+, and one Cu3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Fe3+, and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Fe3+, and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu3+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one Cu3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one Cu3+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one Cu3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Fe3+, and one Cu3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one Cu3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Fe3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Fe3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom.