Materials Data on Ti3N2O3 by Materials Project
Ti3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are one shorter (1.89 Å) and one longer (2.14 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There is one shorter (1.90 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.40 Å. In the third Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are one shorter (2.01 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four 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:
- 1289745
- Report Number(s):
- mp-755047
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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