Materials Data on BaCaAlF7 by Materials Project

Abstract

BaCaAlF7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.19 Å. There are two 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 2.25–2.47 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 2.24–2.49 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ 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 distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom.