Materials Data on Sr6CoC2N7 by Materials Project
Sr6CoC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.83 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to five Sr2+ and one Co1+ atom to form distorted NSr5Co octahedra that share a cornercorner with one NSr5Co octahedra and edges with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C4+ 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:
- 1287341
- Report Number(s):
- mp-721246
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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