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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2NdMoO6 by Materials Project

Ba2NdMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.07 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.33 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 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 Mo–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdMoO6 by Materials Project

Ba2NdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.35 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Nd–O bond distances ranging from 2.07–2.33 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Mo–O bond distances ranging from 1.99–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdMoO6 by Materials Project

Ba2NdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Nd–O bond distances ranging from 2.07–2.34 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Mo–O bond distances ranging from 2.04–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.

36 MATERIALS SCIENCE↗