Materials Data on Ti2N2O by Materials Project
Ti2N2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share a cornercorner with one TiN6 octahedra and edges with six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six TiNO5 octahedra and edges with eight TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 2.05–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 1.96–2.21 Å. In the fourth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with two equivalent TiN6 octahedra and edges with nine TiNO5 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–N bond distances ranging from 2.02–2.19 Å. The Ti–O bond length is 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. In the fourth N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ 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:
- 1304254
- Report Number(s):
- mp-776387
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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