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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InAg3 by Materials Project

Ag3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent In atoms to form AgIn4Ag8 cuboctahedra that share corners with twelve equivalent AgIn4Ag8 cuboctahedra, edges with eight equivalent InAg12 cuboctahedra, edges with sixteen equivalent AgIn4Ag8 cuboctahedra, faces with four equivalent InAg12 cuboctahedra, and faces with fourteen equivalent AgIn4Ag8 cuboctahedra. All Ag–Ag bond lengths are 3.00 Å. All Ag–In bond lengths are 3.00 Å. In is bonded to twelve equivalent Ag atoms to form InAg12 cuboctahedra that share corners with twelve equivalent InAg12 cuboctahedra, edges with twenty-four equivalent AgIn4Ag8 cuboctahedra, faces with six equivalent InAg12 cuboctahedra, and faces with twelve equivalent AgIn4Ag8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAg3(PO4)2 by Materials Project

Ag3In(PO4)2 crystallizes in the monoclinic C2/m 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 2.32–2.97 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.25 Å) and four longer (2.77 Å) Ag–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are two shorter (2.16 Å) and four longer (2.19 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AgO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAg3 by Materials Project

Ag3In is Titanium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to eight Ag and two equivalent In atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.10 Å. Both Ag–In bond lengths are 2.97 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to ten Ag atoms. There are four shorter (3.02 Å) and two longer (3.10 Å) Ag–Ag bond lengths. In is bonded in a 10-coordinate geometry to four equivalent Ag and six equivalent In atoms. There are four shorter (3.02 Å) and two longer (3.10 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAg3 by Materials Project

Ag3In is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent InIn6Ag6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent InIn6Ag6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.09 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent In atoms to form AgIn3Ag9 cuboctahedra that share corners with eighteen equivalent AgIn3Ag9 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.09 Å. All Ag–In bond lengths are 2.99 Å. In is bonded to six equivalent Ag and six equivalent In atoms to form InIn6Ag6 cuboctahedra that share corners with six equivalent InIn6Ag6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with twelve equivalent AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All In–In bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗