Materials Data on Ba2CaMnFe2F14 by Materials Project
Ba2CaMnFe2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.28 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.65 Å. 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 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. 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 50–55°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent 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 distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom.