Materials Data on YbBeF4 by Materials Project

Abstract

BeYbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one YbF6 pentagonal pyramid and corners with two BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.52–1.64 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.44–1.51 Å. In the third Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one YbF6 pentagonal pyramid and a cornercorner with one BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.60 Å. In the fourth 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 1.51–1.64 Å. There are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six F1- atoms to form distorted YbF6 pentagonal pyramids that share corners with two BeF4 tetrahedra. There are a spread of Yb–F bond distances ranging from 2.18–2.35 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 2.17–2.44 Å. In the third 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 2.20–2.43 Å. In the fourth 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 2.24–2.75 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Yb2+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Be2+ and one Yb2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+ and one Yb2+ atom. 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 3-coordinate geometry to three Yb2+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Yb2+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Yb2+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Yb2+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Yb2+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms.