Materials Data on Sr3CaCN4 by Materials Project
Sr3CaCN4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with four equivalent SrN5 square pyramids, corners with three equivalent CaN4 trigonal pyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN5 square pyramids, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share a cornercorner with one SrN6 octahedra, corners with four equivalent SrN5 trigonal bipyramids, corners with four equivalent CaN4 trigonal pyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN5 square pyramids, and edges with two equivalent SrN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sr–N bond distances ranging from 2.53–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share a cornercorner with one SrN5 square pyramid, corners with three equivalent CaN4 trigonal pyramids, edges with four equivalent SrN6 octahedra, edges with two equivalent SrN5 square pyramids, edges with two equivalent SrN5 trigonal bipyramids, and edges with three equivalent CaN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.70–2.85 Å. Ca2+ is bonded to four N3- atoms to form CaN4 trigonal pyramids that share corners with three equivalent SrN6 octahedra, corners with four equivalent SrN5 square pyramids, corners with three equivalent SrN5 trigonal bipyramids, corners with two equivalent CaN4 trigonal pyramids, and edges with three equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ca–N bond distances ranging from 2.41–2.59 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 five Sr2+ and one Ca2+ atom to form NSr5Ca octahedra that share corners with three equivalent NSr4Ca2 octahedra and edges with four NSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one C4+ atom. 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 to four Sr2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing NSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°.
- 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:
- 1667165
- Report Number(s):
- mp-1208816
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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