Materials Data on Na2Ca3Ta2O9 by Materials Project
Na2Ca3Ta2O9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.50 Å) and three longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids.
- 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:
- 1270128
- Report Number(s):
- mp-558033
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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