Materials Data on Mn2ZnO4 by Materials Project

Abstract

ZnMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.64 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four ZnO5 square pyramids, edges with four MnO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four ZnO5 square pyramids, edges with four MnO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.31 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with two equivalent MnO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 2.00–2.55 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 six MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four MnO6 octahedra, edges with two 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 45–57°. There are four shorter (2.08 Å) and one longer (2.18 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two equivalent OMn3Zn2 square pyramids, corners with two equivalent OMn3Zn trigonal pyramids, and edges with three OMn3Zn2 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with two equivalent OMn3Zn2 square pyramids, corners with two equivalent OMn3Zn trigonal pyramids, and edges with three OMn3Zn2 square pyramids. In the fifth O2- site, O2- is bonded to three Mn3+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 square pyramids that share corners with two equivalent OMn3Zn trigonal pyramids, edges with four OMn3Zn2 square pyramids, and edges with three OMn3Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Mn3+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 square pyramids that share corners with two equivalent OMn3Zn trigonal pyramids, edges with four OMn3Zn2 square pyramids, and edges with three OMn3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two equivalent Zn2+ atoms.