Materials Data on BeH8(NF2)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272987· OSTI ID:1272987

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.

• 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: 1272987
• Report Number(s): mp-604245
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-F-H-N
BeH8(NF2)2
crystal structure