Materials Data on ZrTcCl by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279128· OSTI ID:1279128

ZrTcCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr4+ is bonded to four equivalent Cl1- atoms to form distorted ZrCl4 tetrahedra that share corners with four equivalent TcCl4 tetrahedra, corners with twelve equivalent ZrCl4 tetrahedra, and edges with six equivalent TcCl4 tetrahedra. All Zr–Cl bond lengths are 2.59 Å. Tc3- is bonded to four equivalent Cl1- atoms to form distorted TcCl4 tetrahedra that share corners with four equivalent ZrCl4 tetrahedra, corners with twelve equivalent TcCl4 tetrahedra, and edges with six equivalent ZrCl4 tetrahedra. All Tc–Cl bond lengths are 2.59 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Zr4+ and four equivalent Tc3- atoms.

• 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: 1279128
• Report Number(s): mp-631405
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Tc-Zr
ZrTcCl
crystal structure