Materials Data on Ba2NF by Materials Project

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

DOI:https://doi.org/10.17188/1744960· OSTI ID:1744960

Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ba–N bond lengths are 2.80 Å. All Ba–F bond lengths are 2.90 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with six equivalent BaN4F2 octahedra and edges with twelve BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.90 Å. Both Ba–F bond lengths are 2.80 Å. N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with six equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1744960
• Report Number(s): mp-1228339
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-F-N
Ba2NF
crystal structure