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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KLaSiS4 by Materials Project

KLaSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.50 Å. La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.48 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one La3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing SK3LaSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, three equivalent La3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaSiS4 by Materials Project

KLaSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.62 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent LaS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid and edges with three equivalent LaS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗