Materials Data on MnZnO2 by Materials Project

Abstract

MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO5 square pyramids, edges with four equivalent MnO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with four equivalent OMn2Zn3 square pyramids, corners with four equivalent OMn3Zn2 trigonal bipyramids, corners with two equivalent OMn3Zn trigonal pyramids, and an edgeedge with one OMn2Zn3 square pyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, and edges with two equivalent OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, edges with two equivalent OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three Zn2+ atoms.