Materials Data on BaCaLu2F10 by Materials Project

Abstract

BaCaLu2F10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Ba–F bond lengths are 2.73 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.28 Å) and four longer (2.46 Å) Ca–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.14–2.31 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Lu3+ atom. In the third F1- site, F1- is bonded to one Ba2+, one Ca2+, and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FBaCaLu2 tetrahedra.