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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmAg(PSe3)2 by Materials Project

TmAg(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two TmAg(PSe3)2 sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Tm–Se bond lengths are 2.85 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share edges with three equivalent TmSe6 octahedra. All Ag–Se bond lengths are 2.95 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.21 Å. Se2- is bonded in a 3-coordinate geometry to one Tm3+, one Ag1+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAg by Materials Project

TmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.11 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAg(WO4)2 by Materials Project

TmAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗