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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba6Na2Nb2V2O17 by Materials Project

Na2Ba6Nb2V2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.82 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (3.01 Å) and six longer (3.05 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.91 Å) and three longer (2.17 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Na2Nb2V2O17 by Materials Project

Na2Ba6Nb2V2O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.93 Å) and three longer (2.16 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗