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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3Ag by Materials Project

AgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Zn atoms to form AgZn12 cuboctahedra that share corners with six equivalent AgZn12 cuboctahedra, corners with twelve equivalent ZnZn8Ag4 cuboctahedra, edges with eighteen equivalent ZnZn8Ag4 cuboctahedra, faces with eight equivalent AgZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Ag4 cuboctahedra. There are six shorter (2.74 Å) and six longer (2.91 Å) Ag–Zn bond lengths. Zn is bonded to four equivalent Ag and eight equivalent Zn atoms to form distorted ZnZn8Ag4 cuboctahedra that share corners with four equivalent AgZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Ag4 cuboctahedra, edges with six equivalent AgZn12 cuboctahedra, edges with twelve equivalent ZnZn8Ag4 cuboctahedra, faces with four equivalent AgZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Ag4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Ag by Materials Project

AgZn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with six equivalent AgZn6Ag6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve equivalent ZnZn9Ag3 cuboctahedra, faces with six equivalent AgZn6Ag6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Ag–Ag bond lengths are 2.89 Å. All Ag–Zn bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent AgZn6Ag6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent AgZn6Ag6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Ag and nine Zn atoms to form distorted ZnZn9Ag3 cuboctahedra that share corners with eighteen equivalent ZnZn9Ag3 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent AgZn6Ag6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Ag(AsO4)3 by Materials Project

AgZn3(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ag3+, one Zn2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OZnAg2As tetrahedra.

36 MATERIALS SCIENCE↗