Materials Data on CsYb3F10 by Materials Project

Abstract

CsYb3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.13 Å) and three longer (3.17 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with twelve YbF7 pentagonal bipyramids. All Cs–F bond lengths are 3.22 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Yb–F bond distances ranging from 2.22–2.31 Å. In the second Yb3+ site, Yb3+ is bonded to seven F1- atoms to form YbF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with four YbF7 pentagonal bipyramids, and edges with two equivalent YbF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Yb–F bond distances ranging from 2.22–2.34 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Yb3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Yb3+ atoms.