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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaZnO3 by Materials Project

NaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Na–O bond lengths are 2.76 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnO3 by Materials Project

NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.76 Å. Zn is bonded to five O atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.89–2.08 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and two equivalent O atoms. Both O–O bond lengths are 1.86 Å. In the second O site, O is bonded in a 4-coordinate geometry to one Na and three equivalent Zn atoms. In the third O site, O is bonded to three equivalent Na and one Zn atom to form corner-sharing ONa3Zn tetrahedra.

36 MATERIALS SCIENCE↗