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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3AuSe2 by Materials Project

K3AuSe2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent Se2- atoms. Both K–Au bond lengths are 3.57 Å. There are two shorter (3.36 Å) and two longer (3.39 Å) K–Se bond lengths. Au1+ is bonded in a body-centered cubic geometry to six equivalent K1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded in a 7-coordinate geometry to six equivalent K1+ and one Au1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuSe5 by Materials Project

KAuSe5 crystallizes in the orthorhombic Ibam 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 Se+0.80- atoms. There are four shorter (3.50 Å) and four longer (3.76 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.52 Å) and four longer (3.68 Å) K–Se bond lengths. Au3+ is bonded in a distorted linear geometry to two equivalent Se+0.80- atoms. Both Au–Se bond lengths are 2.46 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a distorted water-like geometry to two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+, one Au3+, and one Se+0.80- atom. The Se–Se bond length is 2.40 Å. In the third Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuSe by Materials Project

KAuSe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent Se2- atoms. Both K–Au bond lengths are 3.47 Å. There are a spread of K–Se bond distances ranging from 3.35–3.85 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded to five equivalent K1+ and two equivalent Au1+ atoms to form a mixture of distorted edge and corner-sharing SeK5Au2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗