U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf2Sc3Si4 by Materials Project
Abstract
Sc3Hf2Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent HfSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sc–Si bond distances ranging from 2.73–2.94 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent HfSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Sc–Si bond distances ranging from 2.76–3.08 Å. Hf4+ is bonded to six Si4- atoms to form distorted HfSi6 pentagonal pyramids that sharemore »
- Publication Date:
- Other Number(s):
- mp-1200760
- 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; Hf-Sc-Si; Hf2Sc3Si4; crystal structure
- OSTI Identifier:
- 1719774
- DOI:
- https://doi.org/10.17188/1719774
Citation Formats
Materials Data on Hf2Sc3Si4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719774.
Materials Data on Hf2Sc3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1719774
2020.
"Materials Data on Hf2Sc3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1719774. https://www.osti.gov/servlets/purl/1719774. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1719774,
title = {Materials Data on Hf2Sc3Si4 by Materials Project},
abstractNote = {Sc3Hf2Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent HfSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sc–Si bond distances ranging from 2.73–2.94 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent HfSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Sc–Si bond distances ranging from 2.76–3.08 Å. Hf4+ is bonded to six Si4- atoms to form distorted HfSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent HfSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Hf–Si bond distances ranging from 2.63–2.81 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom.},
doi = {10.17188/1719774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}