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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2SnCl6 by Materials Project

K2SnCl6 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 SnCl6 octahedra. All K–Cl bond lengths are 3.62 Å. Sn4+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn2Cl5 by Materials Project

KSn2Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.45 Å) and two longer (3.60 Å) K–Cl bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.61 Å) and two longer (2.99 Å) Sn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Sn2+ atoms to form distorted corner-sharing ClK2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnCl6 by Materials Project

K2SnCl6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded to twelve 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 SnCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.49–3.72 Å. Sn4+ is bonded to six Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.47 Å) Sn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnCl6 by Materials Project

K2SnCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.59 Å. Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. All Sn–Cl bond lengths are 2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗