Materials Data on YbBeF4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278264· OSTI ID:1278264

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1278264
• Report Number(s): mp-624483
• Country of Publication: United States
• Language: English

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Be-F-Yb
YbBeF4
crystal structure