Materials Data on Si2N2O by Materials Project
Si2N2O is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing SiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Si–N bond distances ranging from 1.81–1.92 Å. There is one shorter (1.85 Å) and one longer (2.07 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing SiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Si–N bond distances ranging from 1.80–1.91 Å. There is one shorter (1.86 Å) and one longer (2.07 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing SiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Si–N bond distances ranging from 1.83–1.93 Å. There is one shorter (1.80 Å) and one longer (2.03 Å) Si–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form distorted NSi4 trigonal pyramids that share corners with two equivalent OSi4 trigonal pyramids, corners with four NSi4 trigonal pyramids, an edgeedge with one OSi4 trigonal pyramid, and edges with two NSi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Si4+ atoms to form distorted NSi4 trigonal pyramids that share corners with two equivalent NSi4 trigonal pyramids, corners with two equivalent OSi4 trigonal pyramids, and edges with two NSi4 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Si4+ atoms. In the second O2- site, O2- is bonded to four Si4+ atoms to form distorted OSi4 trigonal pyramids that share corners with eight NSi4 trigonal pyramids and edges with two equivalent NSi4 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:
- 1208126
- Report Number(s):
- mp-4400
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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