U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SiTePt by Materials Project
Abstract
PtSiTe is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Te2- atoms to form PtSi3Te3 octahedra that share corners with ten equivalent PtSi3Te3 octahedra, corners with three equivalent SiTePt3 tetrahedra, corners with three equivalent TeSiPt3 tetrahedra, and an edgeedge with one PtSi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Pt–Si bond distances ranging from 2.41–2.43 Å. There are a spread of Pt–Te bond distances ranging from 2.74–2.81 Å. Si4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted SiTePt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with four equivalent SiTePt3 tetrahedra, corners with nine equivalent TeSiPt3 tetrahedra, and an edgeedge with one SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. The Si–Te bond length is 2.63 Å. Te2- is bonded to three equivalent Pt2- and one Si4+ atom to form TeSiPt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with six equivalent TeSiPt3 tetrahedra, and corners with nine equivalent SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°.
- Publication Date:
- Other Number(s):
- mp-29397
- 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; Pt-Si-Te; SiTePt; crystal structure
- OSTI Identifier:
- 1203772
- DOI:
- https://doi.org/10.17188/1203772
Citation Formats
Materials Data on SiTePt by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203772.
Materials Data on SiTePt by Materials Project. United States. doi:https://doi.org/10.17188/1203772
2020.
"Materials Data on SiTePt by Materials Project". United States. doi:https://doi.org/10.17188/1203772. https://www.osti.gov/servlets/purl/1203772. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1203772,
title = {Materials Data on SiTePt by Materials Project},
abstractNote = {PtSiTe is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Te2- atoms to form PtSi3Te3 octahedra that share corners with ten equivalent PtSi3Te3 octahedra, corners with three equivalent SiTePt3 tetrahedra, corners with three equivalent TeSiPt3 tetrahedra, and an edgeedge with one PtSi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Pt–Si bond distances ranging from 2.41–2.43 Å. There are a spread of Pt–Te bond distances ranging from 2.74–2.81 Å. Si4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted SiTePt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with four equivalent SiTePt3 tetrahedra, corners with nine equivalent TeSiPt3 tetrahedra, and an edgeedge with one SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. The Si–Te bond length is 2.63 Å. Te2- is bonded to three equivalent Pt2- and one Si4+ atom to form TeSiPt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with six equivalent TeSiPt3 tetrahedra, and corners with nine equivalent SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°.},
doi = {10.17188/1203772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}