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DOE OSTI2020

Materials Data on K2TeBr6 by Materials Project

K2TeBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.72 Å. Te4+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Te–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeBr6 by Materials Project

K2TeBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.56 Å) and four longer (3.85 Å) K–Br bond lengths. Te4+ is bonded in an octahedral geometry to six Br1- atoms. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrK4Te square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeBr6 by Materials Project

K2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All K–Br bond lengths are 3.87 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Te–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗