Materials Data on Ba2Na(NiO2)3 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1194407· OSTI ID:1194407

NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Ni–O bond lengths are 1.89 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two equivalent Ni+2.33+ 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: 1194407
• Report Number(s): mp-19397
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Na-Ni-O
Ba2Na(NiO2)3
crystal structure