Materials Data on Na6Co2As(CO4)4 by Materials Project
Na6Co2As(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Co+2.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with six equivalent NaO6 octahedra. All Co–O bond lengths are 2.07 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As 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:
- 1300593
- Report Number(s):
- mp-771495
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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