Materials Data on BaCaDy2F10 by Materials Project

Abstract

BaCaDy2F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. Ca2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ca–F bond distances ranging from 2.39–2.82 Å. Dy3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Dy–F bond distances ranging from 2.28–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Dy3+ and six F1- atoms. There are two shorter (2.40 Å) and four longer (2.43 Å) F–F bond lengths. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Dy3+ atoms. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, two equivalent Dy3+, and one F1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, two equivalent Dy3+, and one F1- atom.