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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on K3Si by Materials Project

K3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing KK4Si4 tetrahedra. All K–K bond lengths are 3.70 Å. All K–Si bond lengths are 3.70 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Si is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SI by Materials Project

K3SI crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. Both K–S bond lengths are 2.99 Å. Both K–I bond lengths are 4.05 Å. In the second K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) K–S bond lengths. Both K–I bond lengths are 4.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent K1+ atoms to form distorted face-sharing SK6 octahedra. In the second S2- site, S2- is bonded to six equivalent K1+ atoms to form distorted face-sharing SK6 octahedra. I1- is bonded in a hexagonal planar geometry to six K1+ atoms.

36 MATERIALS SCIENCE↗