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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(Ag3O2)2 by Materials Project

Ba(Ag3O2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (3.00 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Ag1+ atoms to form a mixture of corner and edge-sharing OBa2Ag3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAgO2 by Materials Project

BaAgO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.96 Å. Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ag2+ atom to form distorted OBa5Ag octahedra that share corners with four equivalent OBa5Ag octahedra, corners with seven equivalent OBa2Ag3 trigonal bipyramids, edges with eight equivalent OBa5Ag octahedra, and faces with two equivalent OBa2Ag3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ag2+ atoms to form OBa2Ag3 trigonal bipyramids that share corners with seven equivalent OBa5Ag octahedra, corners with four equivalent OBa2Ag3 trigonal bipyramids, edges with two equivalent OBa2Ag3 trigonal bipyramids, and faces with two equivalent OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAgO2 by Materials Project

BaAgO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.86 Å. Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.17 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Ag2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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 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↗