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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaTlCl6 by Materials Project

TaTlCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with two equivalent TlCl12 cuboctahedra, edges with two equivalent TlCl12 cuboctahedra, and faces with two equivalent TlCl12 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with four equivalent TlCl12 cuboctahedra, corners with two equivalent TaCl6 octahedra, edges with four equivalent TlCl12 cuboctahedra, edges with two equivalent TaCl6 octahedra, and faces with two equivalent TaCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tl–Cl bond distances ranging from 3.64–3.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Tl2Cl9 by Materials Project

Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗