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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNdO3 by Materials Project

BaNdO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba is bonded in a distorted trigonal planar geometry to nine equivalent O atoms. There are three shorter (2.69 Å) and six longer (3.23 Å) Ba–O bond lengths. Nd is bonded to six equivalent O atoms to form corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Nd–O bond lengths are 2.34 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdO3 by Materials Project

BaNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Ba–O bond lengths are 3.22 Å. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.28 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Nd atoms.

36 MATERIALS SCIENCE↗