Materials Data on TiAs by Materials Project
TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six As3- atoms to form a mixture of face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.54 Å) and three longer (2.65 Å) Ti–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing AsTi6 octahedra. In the second As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°.
- 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:
- 1192993
- Report Number(s):
- mp-1822
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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