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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag5TePO4 by Materials Project

Ag5PTeO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted L-shaped geometry to two equivalent Te2- and two equivalent O2- atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Ag–Te bond lengths. Both Ag–O bond lengths are 2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.56 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. Te2- is bonded in a 8-coordinate geometry to eight equivalent Ag1+ atoms. O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Te(PO7)2 by Materials Project

Ag4Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.01–2.08 Å. In the second Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.07–2.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ag3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ag3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Te(PO7)2 by Materials Project

Ag3Te(PO7)2 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.16–2.42 Å. In the second Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.15–2.42 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.95 Å. In the second Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom.

36 MATERIALS SCIENCE↗