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

Title: Materials Data on Hf2SiMo3 by Materials Project

Abstract

Hf2Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are three shorter (3.08 Å) and six longer (3.10 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.11 Å. Mo is bonded to six equivalent Hf, four equivalent Mo, and two equivalent Si atoms to form distorted MoHf6Si2Mo4 cuboctahedra that share corners with four equivalent SiHf6Mo6 cuboctahedra, corners with fourteen equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent MoHf6Si2Mo4 cuboctahedra, faces with six equivalent SiHf6Mo6 cuboctahedra, and faces with twelve equivalent MoHf6Si2Mo4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.71 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Hf and six equivalent Mo atoms to form SiHf6Mo6 cuboctahedra that share corners with twelve equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent SiHf6Mo6 cuboctahedra, faces with two equivalent SiHf6Mo6 cuboctahedra, and faces with eighteen equivalent MoHf6Si2Mo4 cuboctahedra.

Publication Date:
Other Number(s):
mp-1224372
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hf2SiMo3; Hf-Mo-Si
OSTI Identifier:
1728753
DOI:
https://doi.org/10.17188/1728753

Citation Formats

The Materials Project. Materials Data on Hf2SiMo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728753.
The Materials Project. Materials Data on Hf2SiMo3 by Materials Project. United States. doi:https://doi.org/10.17188/1728753
The Materials Project. 2020. "Materials Data on Hf2SiMo3 by Materials Project". United States. doi:https://doi.org/10.17188/1728753. https://www.osti.gov/servlets/purl/1728753. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728753,
title = {Materials Data on Hf2SiMo3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are three shorter (3.08 Å) and six longer (3.10 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.11 Å. Mo is bonded to six equivalent Hf, four equivalent Mo, and two equivalent Si atoms to form distorted MoHf6Si2Mo4 cuboctahedra that share corners with four equivalent SiHf6Mo6 cuboctahedra, corners with fourteen equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent MoHf6Si2Mo4 cuboctahedra, faces with six equivalent SiHf6Mo6 cuboctahedra, and faces with twelve equivalent MoHf6Si2Mo4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.71 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Hf and six equivalent Mo atoms to form SiHf6Mo6 cuboctahedra that share corners with twelve equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent SiHf6Mo6 cuboctahedra, faces with two equivalent SiHf6Mo6 cuboctahedra, and faces with eighteen equivalent MoHf6Si2Mo4 cuboctahedra.},
doi = {10.17188/1728753},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}