Materials Data on NaSr3Be3B3O9F4 by Materials Project

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

DOI:https://doi.org/10.17188/1704677· OSTI ID:1704677

NaSr3Be3B3O9F4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are three shorter (2.25 Å) and one longer (2.42 Å) Na–F bond lengths. Sr2+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.69–3.05 Å. There are one shorter (2.46 Å) and two longer (2.56 Å) Sr–F bond lengths. Be2+ is bonded to three O2- and one F1- atom to form corner-sharing BeO3F tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) Be–O bond length. The Be–F bond length is 1.70 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Sr2+ atoms to form distorted FNaSr3 tetrahedra that share corners with four equivalent FNaSr3 tetrahedra, a cornercorner with one FNaBe3 trigonal pyramid, and edges with two equivalent FNaSr3 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Be2+ atoms to form distorted corner-sharing FNaBe3 trigonal pyramids.

• 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: 1704677
• Report Number(s): mp-1192032
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Be-F-Na-O-Sr
NaSr3Be3B3O9F4
crystal structure