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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbBeF4 by Materials Project

BeF2YbF2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BeF2 ribbon oriented in the (1, 0, 0) direction and one YbF2 sheet oriented in the (0, 0, 1) direction. In the BeF2 ribbon, there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.43–1.69 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.43–1.69 Å. In the third Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.49 Å) and two longer (1.52 Å) Be–F bond length. In the fourth Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.49 Å) and two longer (1.52 Å) Be–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. 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 single-bond geometry to one Be2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ atoms. In the YbF2 sheet, there are four inequivalent Yb2+ sites. In the first 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 2.21–2.36 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 2.16–2.25 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 2.21–2.37 Å. In the fourth 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 2.16–2.25 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ 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 trigonal non-coplanar geometry to three Yb2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBeF4 by Materials Project

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.

36 MATERIALS SCIENCE↗