U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrTi3 by Materials Project
Abstract
ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ti atoms to form ZrTi12 cuboctahedra that share corners with six equivalent ZrTi12 cuboctahedra, corners with twelve TiZr4Ti8 cuboctahedra, edges with eighteen TiZr4Ti8 cuboctahedra, faces with eight equivalent ZrTi12 cuboctahedra, and faces with twelve TiZr4Ti8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Zr–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr and eight Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra. There are six shorter (2.92 Å) and two longer (3.15 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve equivalent TiZr4Ti8 cuboctahedra, faces with four equivalentmore »
- Publication Date:
- Other Number(s):
- mp-1183046
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ti-Zr; ZrTi3; crystal structure
- OSTI Identifier:
- 1740440
- DOI:
- https://doi.org/10.17188/1740440
Citation Formats
Materials Data on ZrTi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740440.
Materials Data on ZrTi3 by Materials Project. United States. doi:https://doi.org/10.17188/1740440
2020.
"Materials Data on ZrTi3 by Materials Project". United States. doi:https://doi.org/10.17188/1740440. https://www.osti.gov/servlets/purl/1740440. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1740440,
title = {Materials Data on ZrTi3 by Materials Project},
abstractNote = {ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ti atoms to form ZrTi12 cuboctahedra that share corners with six equivalent ZrTi12 cuboctahedra, corners with twelve TiZr4Ti8 cuboctahedra, edges with eighteen TiZr4Ti8 cuboctahedra, faces with eight equivalent ZrTi12 cuboctahedra, and faces with twelve TiZr4Ti8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Zr–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr and eight Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra. There are six shorter (2.92 Å) and two longer (3.15 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve equivalent TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra.},
doi = {10.17188/1740440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}