Materials Data on Li2Be2H4NF7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654147· OSTI ID:1654147

Li2Be2F7NH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one Li2Be2F7 framework. In the Li2Be2F7 framework, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent 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 distorted bent 150 degrees geometry to two equivalent Be2+ 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: 1654147
• Report Number(s): mp-1197133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-F-H-Li-N
Li2Be2H4NF7
crystal structure