Materials Data on CsLu3F10 by Materials Project

Abstract

CsLu3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. All Cs–F bond lengths are 3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.33 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.49 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.13–2.29 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms.