DOE OSTI2020
Zn(AgO2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.09–2.22 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.09–2.22 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.04–2.51 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.03–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. In the second Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with two equivalent OZn2Ag3 trigonal bipyramids, corners with two equivalent OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with two equivalent OZn2Ag3 trigonal bipyramids, corners with two equivalent OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Ag3+ and two equivalent Zn2+ atoms to form distorted OZn2Ag3 trigonal bipyramids that share corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag3 trigonal bipyramids, and edges with two equivalent OZnAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ag3+ and two equivalent Zn2+ atoms to form distorted OZn2Ag3 trigonal bipyramids that share corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag3 trigonal bipyramids, and edges with two equivalent OZnAg3 trigonal pyramids.