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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag6Ge2O7 by Materials Project

Ag6Ge2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.82 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.60 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.97 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–3.00 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.82 Å. In the sixth Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with five GeO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.27–2.67 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.82 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.90 Å. In the ninth Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.67 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.86 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.48 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.61 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent AgO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AgO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the ninth O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ag1+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Ge2O5 by Materials Project

Ag2Ge2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.92 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.72 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.61 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–1.98 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.88–2.03 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.87–2.01 Å. In the fifth Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share a cornercorner with one GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two GeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–O bond distances ranging from 1.77–2.34 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5GeO4 by Materials Project

Ag5GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.42 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.44 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.50 Å. Ge3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Ge3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4GeO4 by Materials Project

Ag4(GeO4) is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.48 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.96 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.81 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.38 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.91 Å. In the seventh Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.47 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–3.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ag1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ag1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2GeO4 by Materials Project

Ag2GeO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag2+ is bonded in a 4-coordinate geometry to six equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.82 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Ag2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgGeO3 by Materials Project

AgGeO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.53 Å. Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.86 Å) and four longer (1.98 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OAg2Ge2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2GeO3 by Materials Project

Ag2GeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.68 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.76 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form a mixture of edge and corner-sharing OAg3Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OAg3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgGeO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗