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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TcCl4 by Materials Project

TcCl4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TcCl4 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded to six Cl1- atoms to form edge-sharing TcCl6 octahedra. There are a spread of Tc–Cl bond distances ranging from 2.26–2.51 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTcCl by Materials Project

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.

36 MATERIALS SCIENCE↗