DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HfTi3 by Materials Project

Abstract

HfTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Ti atoms to form HfTi12 cuboctahedra that share corners with six equivalent HfTi12 cuboctahedra, corners with twelve TiHf4Ti8 cuboctahedra, edges with eighteen TiHf4Ti8 cuboctahedra, faces with eight equivalent HfTi12 cuboctahedra, and faces with twelve TiHf4Ti8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Hf–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Hf and eight Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.91–3.11 Å. In the second Ti site, Ti is bonded to four equivalent Hf and eight equivalent Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve equivalent TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra,more » and faces with sixteen TiHf4Ti8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1184672
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; HfTi3; Hf-Ti
OSTI Identifier:
1680340
DOI:
https://doi.org/10.17188/1680340

Citation Formats

The Materials Project. Materials Data on HfTi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680340.
The Materials Project. Materials Data on HfTi3 by Materials Project. United States. doi:https://doi.org/10.17188/1680340
The Materials Project. 2020. "Materials Data on HfTi3 by Materials Project". United States. doi:https://doi.org/10.17188/1680340. https://www.osti.gov/servlets/purl/1680340. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1680340,
title = {Materials Data on HfTi3 by Materials Project},
author = {The Materials Project},
abstractNote = {HfTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Ti atoms to form HfTi12 cuboctahedra that share corners with six equivalent HfTi12 cuboctahedra, corners with twelve TiHf4Ti8 cuboctahedra, edges with eighteen TiHf4Ti8 cuboctahedra, faces with eight equivalent HfTi12 cuboctahedra, and faces with twelve TiHf4Ti8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Hf–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Hf and eight Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.91–3.11 Å. In the second Ti site, Ti is bonded to four equivalent Hf and eight equivalent Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve equivalent TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra.},
doi = {10.17188/1680340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}