Materials Data on ZnCoO2 by Materials Project

Abstract

CoZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four CoO5 trigonal bipyramids, corners with two equivalent CoO4 trigonal pyramids, and corners with four ZnO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one ZnO4 trigonal pyramid, corners with four CoO4 trigonal pyramids, edges with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.06–2.16 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one ZnO4 trigonal pyramid, corners with four CoO4 trigonal pyramids, edges with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.06–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four CoO5 trigonal bipyramids, corners with two equivalent CoO4 trigonal pyramids, and corners with four ZnO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one CoO5 trigonal bipyramid, corners with two equivalent ZnO4 trigonal pyramids, corners with four CoO4 trigonal pyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one CoO5 trigonal bipyramid, corners with two equivalent ZnO4 trigonal pyramids, corners with four CoO4 trigonal pyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 tetrahedra that share corners with two equivalent OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, and an edgeedge with one OZn2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to three Co2+ and two equivalent Zn2+ atoms to form distorted OZn2Co3 trigonal bipyramids that share corners with four OZnCo3 tetrahedra, corners with five OZn3Co trigonal pyramids, edges with two equivalent OZn2Co3 trigonal bipyramids, and edges with two OZn3Co trigonal pyramids. In the third O2- site, O2- is bonded to three Co2+ and two equivalent Zn2+ atoms to form distorted OZn2Co3 trigonal bipyramids that share corners with four OZnCo3 tetrahedra, corners with five OZn2Co2 trigonal pyramids, edges with two equivalent OZn2Co3 trigonal bipyramids, and edges with two OZn2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 tetrahedra that share corners with two equivalent OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, and an edgeedge with one OZn2Co2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Co2+ and three Zn2+ atoms to form distorted OZn3Co trigonal pyramids that share corners with four OZnCo3 tetrahedra, a cornercorner with one OZn2Co3 trigonal bipyramid, corners with five OZn3Co trigonal pyramids, and an edgeedge with one OZn2Co3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to two equivalent Co2+ and two Zn2+ atoms to form distorted OZn2Co2 trigonal pyramids that share a cornercorner with one OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, an edgeedge with one OZnCo3 tetrahedra, and an edgeedge with one OZn2Co3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to one Co2+ and three Zn2+ atoms to form distorted OZn3Co trigonal pyramids that share corners with four OZnCo3 tetrahedra, a cornercorner with one OZn2Co3 trigonal bipyramid, corners with five OZn2Co2 trigonal pyramids, and an edgeedge with one OZn2Co3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two equivalent Co2+ and two Zn2+ atoms to form distorted OZn2Co2 trigonal pyramids that share a cornercorner with one OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, an edgeedge with one OZnCo3 tetrahedra, and an edgeedge with one OZn2Co3 trigonal bipyramid.