Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Materials Data on ZrTi3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1740440· OSTI ID:1740440
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.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1740440
Report Number(s):
mp-1183046
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Zr3Be by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1672646
Materials Data on HfTi3 by Materials Project
Dataset · Mon May 04 00:00:00 EDT 2020 · OSTI ID:1680340
Materials Data on Ti13Sb3 by Materials Project
Dataset · Wed Apr 29 00:00:00 EDT 2020 · OSTI ID:1738298

Related Subjects

36 MATERIALS SCIENCE
Ti-Zr
ZrTi3
crystal structure