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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag2Te2O7 by Materials Project

Ag2Te2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent AgO8 hexagonal bipyramids, corners with two equivalent TeO6 octahedra, edges with four equivalent AgO8 hexagonal bipyramids, and edges with six TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–O bond distances ranging from 2.33–2.87 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share edges with six AgO8 hexagonal bipyramids and edges with six TeO6 octahedra. There are four shorter (2.53 Å) and four longer (2.84 Å) Ag–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with four equivalent TeO6 octahedra, and edges with six AgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.91 Å) and four longer (2.03 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with six AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2TeO3 by Materials Project

Ag2TeO3 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.97 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted corner-sharing AgO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.37–2.71 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–3.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Ag1+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTeO3 by Materials Project

AgTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.67 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.04 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag2+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2TeO4 by Materials Project

Ag2TeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.16 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.94 Å. In the fourth 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 2.27–2.74 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te4O11 by Materials Project

Ag2Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.17 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with two equivalent AgO8 hexagonal bipyramids, edges with two TeO6 octahedra, and edges with five TeO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.56–2.81 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with three equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.92–2.31 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with four TeO6 octahedra, a cornercorner with one TeO5 square pyramid, and edges with two equivalent AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Te5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTeO3 by Materials Project

AgTeO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.68 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.88 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.41 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗