Materials Data on NaSr2IO6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1715763· OSTI ID:1715763

NaSr2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.22 Å. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent IO6 octahedra. All Sr–O bond lengths are 2.91 Å. O is bonded to one Na, four equivalent Sr, and one I atom to form a mixture of distorted corner, edge, and face-sharing ONaSr4I octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The O–I bond length is 1.89 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. 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: 1715763
• Report Number(s): mp-1205743
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-Na-O-Sr
NaSr2IO6
crystal structure