Materials Data on NaBeO2 by Materials Project

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

DOI:https://doi.org/10.17188/1289027· OSTI ID:1289027

NaBeO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.61 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four equivalent O atoms to form a mixture of distorted edge and corner-sharing BeO4 trigonal pyramids. There is two shorter (1.63 Å) and two longer (1.71 Å) Be–O bond length. In the second Be site, Be is bonded to four O atoms to form a mixture of edge and corner-sharing BeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Be–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one Be atom. In the second O site, O is bonded in a 6-coordinate geometry to three Na and three Be 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: 1289027
• Report Number(s): mp-753443
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-Na-O
NaBeO2
crystal structure