Materials Data on Ca4Ta2O9 by Materials Project
Ca3(CaTa2)O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.28 Å) and four longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.90 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form distorted corner-sharing OCa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ 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:
- 1298712
- Report Number(s):
- mp-769317
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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