Materials Data on Zn2Ag2O5 by Materials Project

Abstract

Ag2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with eight ZnO4 tetrahedra, corners with four AgO5 trigonal bipyramids, and a cornercorner with one AgO4 trigonal pyramid. There are a spread of Ag–O bond distances ranging from 2.10–2.47 Å. In the second Ag3+ site, Ag3+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with six ZnO4 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and corners with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.15–2.47 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with six ZnO4 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and corners with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.15–2.47 Å. In the fourth Ag3+ site, Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with eight ZnO4 tetrahedra, corners with four AgO5 trigonal bipyramids, and a cornercorner with one AgO4 trigonal pyramid. There are a spread of Ag–O bond distances ranging from 2.10–2.46 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six AgO5 trigonal bipyramids, corners with two equivalent AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent AgO5 trigonal bipyramids, corners with four AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six AgO5 trigonal bipyramids, corners with two equivalent AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent AgO5 trigonal bipyramids, corners with four AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent Zn2+, and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent Zn2+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded to two Ag3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ag2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ag2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ag2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Ag3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ag2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ag2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one O2- atom. In the tenth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ag2 tetrahedra.