Materials Data on Ta2Zn4O9 by Materials Project
Zn4Ta2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 2.01–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four 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:
- 1307061
- Report Number(s):
- mp-780506
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ta2Zn4O9 by Materials Project
Materials Data on Ta2Zn4O9 by Materials Project