Materials Data on TiAs by Materials Project
Abstract
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°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1822
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TiAs; As-Ti
- OSTI Identifier:
- 1192993
- DOI:
- https://doi.org/10.17188/1192993
Citation Formats
The Materials Project. Materials Data on TiAs by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192993.
The Materials Project. Materials Data on TiAs by Materials Project. United States. doi:https://doi.org/10.17188/1192993
The Materials Project. 2020.
"Materials Data on TiAs by Materials Project". United States. doi:https://doi.org/10.17188/1192993. https://www.osti.gov/servlets/purl/1192993. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1192993,
title = {Materials Data on TiAs by Materials Project},
author = {The Materials Project},
abstractNote = {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°.},
doi = {10.17188/1192993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}