Materials Data on Ca4Ta2O9 by Materials Project
Ca3(CaTa2)O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent TaO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with three equivalent CaO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–57°. There are three shorter (2.35 Å) and three longer (2.49 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CaO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with three equivalent TaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are three shorter (2.27 Å) and three longer (2.42 Å) Ca–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent CaO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are three shorter (1.93 Å) and three longer (2.13 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ 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:
- 1298709
- Report Number(s):
- mp-769307
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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