Materials Data on Li2Th5OF22 by Materials Project

Abstract

(Li2Th5F22)2O2 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional and consists of two water molecules and one Li2Th5F22 framework. In the Li2Th5F22 framework, Li is bonded to six F atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–F bond distances ranging from 1.73–2.00 Å. There are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.32–2.51 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.32–2.50 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight F atoms. All Th–F bond lengths are 2.39 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Li and two Th atoms. In the second F site, F is bonded in a distorted linear geometry to two equivalent Li and two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a linear geometry to two Th atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to one Li and two Th atoms. In the seventh F site, F is bonded in a distorted linear geometry to two equivalent Li and two equivalent Th atoms.