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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2TcCl6 by Materials Project

K2TcCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent TcCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Tc4+ is bonded to six equivalent Cl1- atoms to form TcCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Tc–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Tc4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTcCl3 by Materials Project

KTcCl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.87 Å. There are two inequivalent Tc2+ sites. In the first Tc2+ site, Tc2+ is bonded in a 4-coordinate geometry to one Tc2+ and four Cl1- atoms. The Tc–Tc bond length is 2.10 Å. There are a spread of Tc–Cl bond distances ranging from 2.40–2.45 Å. In the second Tc2+ site, Tc2+ is bonded in a 4-coordinate geometry to one Tc2+ and four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Tc2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Tc2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and two Tc2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+ and two Tc2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc2+ atom.

36 MATERIALS SCIENCE↗