Materials Data on Ba2CaMgAl2F14 by Materials Project

Abstract

Ba2CaMgAl2F14 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 2.70–3.21 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.25–2.58 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mg–F bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Mg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Al3+ atom.