Materials Data on ZnCoO2 by Materials Project
CoZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.03 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CoO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are four 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 equivalent OZn3Co2 trigonal bipyramids, and an edgeedge with one OZn3Co2 trigonal bipyramid. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Co2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Co2+ and three Zn2+ atoms to form distorted OZn3Co2 trigonal bipyramids that share corners with four equivalent OZnCo3 tetrahedra, an edgeedge with one OZnCo3 tetrahedra, and edges with two equivalent OZn3Co2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Co2+ and three Zn2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1676142
- Report Number(s):
- mvc-14630
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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