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152 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2NbFeO6 by Materials Project

Nb(BaO3)2Fe is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules, four niobium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.39 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMoO2 by Materials Project

BaMoO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.69 Å) and two longer (2.80 Å) Ba–O bond lengths. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Mo–O bond lengths. O2- is bonded to three equivalent Ba2+ and two equivalent Mo2+ atoms to form a mixture of distorted edge and corner-sharing OBa3Mo2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAgO2 by Materials Project

BaAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of Ba–O bond distances ranging from 2.72–2.79 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.94 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.11 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Ag2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VFeO6 by Materials Project

(BaO3)2VFe is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules, four vanadium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.31 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaWO2 by Materials Project

BaWO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.71 Å) and two longer (2.81 Å) Ba–O bond lengths. W2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.23 Å. O2- is bonded to three equivalent Ba2+ and two equivalent W2+ atoms to form a mixture of distorted edge and corner-sharing OBa3W2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BaO6 pentagonal pyramids. All Ba–O bond lengths are 2.74 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaOsO2 by Materials Project

BaOsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.78 Å) Ba–O bond lengths. Os2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Os–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Os2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AgO)2 by Materials Project

Ba(AgO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.62 Å) and four longer (3.00 Å) Ba–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Ag2 trigonal bipyramids.

36 MATERIALS SCIENCE↗