Materials Data on YbBeF4 by Materials Project

Abstract

BeYbF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.50–1.65 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.63 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Yb–F bond distances ranging from 2.20–2.45 Å. In the second Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.18–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two equivalent Yb2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ and one Yb2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Yb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Yb2+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Yb2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Yb2+ atoms.