Materials Data on Zn2Co2O5 by Materials Project

Co2Zn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.76–1.99 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fourth Co3+ site, Co3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.96 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 CoO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.43 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Co3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Co2 tetrahedra.