Materials Data on Ca5(SiN3)2 by Materials Project
Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted face and edge-sharing NCa5Si octahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.
- 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:
- 1272764
- Report Number(s):
- mp-571333
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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