Materials Data on Zn(CuO2)2 by Materials Project
Zn(CuO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three CuO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.03 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Cu–O bond distances ranging from 1.89–1.92 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three CuO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.08 Å. In the seventh Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–O bond length. In the eighth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Cu–O bond distances ranging from 1.92–1.96 Å. In the ninth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.13 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.10 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom.
- 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:
- 1321299
- Report Number(s):
- mvc-5176
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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