Materials Data on Ba3ZrTa4O15 by Materials Project
Ba3ZrTa4O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.86 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (2.03 Å) and four longer (2.12 Å) Zr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five equivalent TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zr4+, and one Ta5+ 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:
- 1709756
- Report Number(s):
- mp-1228281
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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