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DOE OSTI2020

Materials Data on TaCl4 by Materials Project

TaCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two TaCl4 ribbons oriented in the (0, 1, 0) direction. Ta4+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.31–2.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ta4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TaCl3 by Materials Project

TaCl3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight TaCl3 clusters. Ta3+ is bonded to five Cl1- atoms to form corner-sharing TaCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.44 Å) Ta–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗