Materials Data on Ba2MnAl2CoF14 by Materials Project
Ba2MnCoAl2F14 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 2.74–3.22 Å. Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.61 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mn2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Co2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one Al3+ atom.