Materials Data on Ca4Ta2O9 by Materials Project
Ca3(CaTa2)O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Ca–O bond distances ranging from 2.24–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine CaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ta–O bond distances ranging from 1.89–2.20 Å. There are five 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 edge and corner-sharing OCa2Ta2 tetrahedra. 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. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four 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:
- 1298708
- Report Number(s):
- mp-769301
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca4Ta2O9 by Materials Project
Materials Data on Ca4Ta2O9 by Materials Project