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Results for “K-P-Pd-S”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPPdS4 by Materials Project

KPdPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.35 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Pd2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2PPd trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Pd2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2PPd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2P2PdS6 by Materials Project

K2PdP2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.66 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.48–3.82 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.37 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (1.99 Å) and two longer (2.06 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (1.99 Å) and one longer (2.16 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Pd2+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom.

36 MATERIALS SCIENCE↗