Materials Data on Ba8Ca5Mn3Fe8F56 by Materials Project

Abstract

Ba8Ca5Mn3Fe8F56 crystallizes in the triclinic P-1 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 2.70–3.22 Å. In the second 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 2.71–3.23 Å. In the third 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 2.65–3.21 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 2.71–3.23 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.23–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.64 Å. In the third Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Ca–F bond distances ranging from 2.21–2.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the fourth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 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 Mn2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom.