Materials Data on Ti3PO2 by Materials Project
Ti3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–P bond lengths are 2.47 Å. All Ti–O bond lengths are 2.20 Å. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.16 Å. P3- is bonded to six equivalent Ti+2.33+ atoms to form PTi6 octahedra that share corners with six equivalent OTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 9°. O2- is bonded to six Ti+2.33+ atoms to form OTi6 octahedra that share corners with three equivalent PTi6 octahedra, corners with three equivalent OTi6 octahedra, edges with three equivalent PTi6 octahedra, and edges with nine equivalent OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
- 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:
- 1191390
- Report Number(s):
- mp-15800
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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