Materials Data on KSiTc2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279065· OSTI ID:1279065

KTc2Si is Fluorite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Tc+1.50+ and four equivalent Si4- atoms. All K–Tc bond lengths are 2.79 Å. All K–Si bond lengths are 2.79 Å. There are two inequivalent Tc+1.50+ sites. In the first Tc+1.50+ site, Tc+1.50+ is bonded to four equivalent Si4- atoms to form corner-sharing TcSi4 tetrahedra. All Tc–Si bond lengths are 2.79 Å. In the second Tc+1.50+ site, Tc+1.50+ is bonded to four equivalent K1+ atoms to form TcK4 tetrahedra that share corners with four equivalent SiK4Tc4 tetrahedra, corners with twelve equivalent TcK4 tetrahedra, and edges with six equivalent SiK4Tc4 tetrahedra. Si4- is bonded to four equivalent K1+ and four equivalent Tc+1.50+ atoms to form distorted SiK4Tc4 tetrahedra that share corners with four equivalent TcK4 tetrahedra, edges with six equivalent TcK4 tetrahedra, and edges with twelve equivalent SiK4Tc4 tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1279065
• Report Number(s): mp-631318
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Si-Tc
KSiTc2
crystal structure