Materials Data on LiBeH4NF4 by Materials Project

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

DOI:https://doi.org/10.17188/1286227· OSTI ID:1286227

LiBeF4NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four ammonium molecules and one LiBeF4 sheet oriented in the (1, 0, 0) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent BeF4 tetrahedra and an edgeedge with one BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.92 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and 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: 1286227
• Report Number(s): mp-706611
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-F-H-Li-N
LiBeH4NF4
crystal structure