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Materials Data on NaOsO3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1406100· OSTI ID:1406100
NaOsO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.78 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Os–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
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:
1406100
Report Number(s):
mp-1040464
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Na-O-Os
NaOsO3
crystal structure