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DOE OSTI2020

Materials Data on NaAg3O2 by Materials Project

NaAg3O2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.33 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.15 Å. O2- is bonded to two equivalent Na1+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ag3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AgO2 by Materials Project

Na3AgO2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.46 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. O2- is bonded to six Na1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing ONa6Ag hexagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgO by Materials Project

NaAgO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.36 Å) and two longer (2.39 Å) Na–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 four equivalent Na1+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing ONa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgO2 by Materials Project

NaAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are four shorter (2.44 Å) and two longer (2.45 Å) Na–O bond lengths. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Na1+ and two equivalent Ag3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ag2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgO by Materials Project

NaAgO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Ag1+ and four equivalent O2- atoms to form distorted NaAg6O4 tetrahedra that share corners with four equivalent AgNa6O4 tetrahedra, corners with six equivalent NaAg6O4 tetrahedra, edges with six equivalent AgNa6O4 tetrahedra, and faces with twelve equivalent NaAg6O4 tetrahedra. All Na–Ag bond lengths are 2.86 Å. All Na–O bond lengths are 2.47 Å. Ag1+ is bonded to six equivalent Na1+ and four equivalent O2- atoms to form distorted AgNa6O4 tetrahedra that share corners with four equivalent NaAg6O4 tetrahedra, corners with six equivalent AgNa6O4 tetrahedra, edges with six equivalent NaAg6O4 tetrahedra, and faces with twelve equivalent AgNa6O4 tetrahedra. All Ag–O bond lengths are 2.47 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Na1+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgO by Materials Project

NaAgO crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. 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 four equivalent Na1+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing ONa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgO3 by Materials Project

NaAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent AgO6 octahedra. All Na–O bond lengths are 2.91 Å. Ag is bonded to six equivalent O atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗