Materials Data on TaZn2MoO6 by Materials Project
TaMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mo–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are three shorter (2.05 Å) and one longer (2.11 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.
- 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:
- 1320986
- Report Number(s):
- mvc-4385
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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