Materials Data on Al8Zn3CoO16 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684103· OSTI ID:1684103

CoZn3Al8O16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Co–O bond lengths are 1.98 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–O bond lengths are 1.97 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five equivalent ZnO4 tetrahedra, and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. In the second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted OAl3Co tetrahedra that share corners with twelve OAl3Co tetrahedra and edges with three OAl3Zn tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. The O–Zn bond length is 1.97 Å. In the fourth O2- site, O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. The O–Zn bond length is 1.98 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1684103
• Report Number(s): mp-1228970
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Co-O-Zn
Al8Zn3CoO16
crystal structure