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

Title: Materials Data on SiB2Mo5 by Materials Project

Abstract

Mo5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to three equivalent B3- and two equivalent Si4- atoms to form MoSi2B3 trigonal bipyramids that share corners with four equivalent MoSi2B4 octahedra, corners with twelve equivalent MoSi2B3 trigonal bipyramids, edges with seven equivalent MoSi2B3 trigonal bipyramids, faces with two equivalent MoSi2B4 octahedra, and a faceface with one MoSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There are two shorter (2.34 Å) and one longer (2.41 Å) Mo–B bond lengths. Both Mo–Si bond lengths are 2.58 Å. In the second Mo2+ site, Mo2+ is bonded to four equivalent B3- and two equivalent Si4- atoms to form MoSi2B4 octahedra that share corners with six equivalent MoSi2B4 octahedra, corners with sixteen equivalent MoSi2B3 trigonal bipyramids, and faces with eight equivalent MoSi2B3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–55°. All Mo–B bond lengths are 2.41 Å. Both Mo–Si bond lengths are 2.79 Å. B3- is bonded in a 9-coordinate geometry to eight Mo2+ and one B3- atom. The B–B bond length is 2.07 Å. Si4- is bonded in a 10-coordinate geometry tomore » ten Mo2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4984
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; SiB2Mo5; B-Mo-Si
OSTI Identifier:
1208540
DOI:
10.17188/1208540

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SiB2Mo5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208540.
Persson, Kristin, & Project, Materials. Materials Data on SiB2Mo5 by Materials Project. United States. doi:10.17188/1208540.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SiB2Mo5 by Materials Project". United States. doi:10.17188/1208540. https://www.osti.gov/servlets/purl/1208540. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208540,
title = {Materials Data on SiB2Mo5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mo5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to three equivalent B3- and two equivalent Si4- atoms to form MoSi2B3 trigonal bipyramids that share corners with four equivalent MoSi2B4 octahedra, corners with twelve equivalent MoSi2B3 trigonal bipyramids, edges with seven equivalent MoSi2B3 trigonal bipyramids, faces with two equivalent MoSi2B4 octahedra, and a faceface with one MoSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There are two shorter (2.34 Å) and one longer (2.41 Å) Mo–B bond lengths. Both Mo–Si bond lengths are 2.58 Å. In the second Mo2+ site, Mo2+ is bonded to four equivalent B3- and two equivalent Si4- atoms to form MoSi2B4 octahedra that share corners with six equivalent MoSi2B4 octahedra, corners with sixteen equivalent MoSi2B3 trigonal bipyramids, and faces with eight equivalent MoSi2B3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–55°. All Mo–B bond lengths are 2.41 Å. Both Mo–Si bond lengths are 2.79 Å. B3- is bonded in a 9-coordinate geometry to eight Mo2+ and one B3- atom. The B–B bond length is 2.07 Å. Si4- is bonded in a 10-coordinate geometry to ten Mo2+ atoms.},
doi = {10.17188/1208540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: