Materials Data on KLu3F10 by Materials Project

Abstract

KLu3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.17 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Lu3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing FKLu3 tetrahedra. In the fifth F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FKLu3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Lu3+ atoms.