Materials Data on TaZn2WO6 by Materials Project
TaWZn2O6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.41–2.70 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.30–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one W3+, and two 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:
- 1321547
- Report Number(s):
- mvc-5811
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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