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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta(TeCl3)2 by Materials Project

TaTeCl6Te crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and two TaTeCl6 ribbons oriented in the (-1, 1, 0) direction. In each TaTeCl6 ribbon, Ta4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ta–Cl bond distances ranging from 2.32–2.43 Å. Te1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.27 Å) Te–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta4+ and one Te1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTeCl9 by Materials Project

TaTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaTeCl9 ribbon oriented in the (1, 0, 0) direction. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent TaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–Cl bond distances ranging from 2.33–3.15 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗