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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KP2Au5S8 by Materials Project

KAu5P2S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.81 Å. There are five inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.36 Å. In the fourth Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–S bond lengths. In the fifth Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.17 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.17 Å) P–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Au1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one K1+, one Au1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Au1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Au1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one Au1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Au1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Au1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Au1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PAuS4 by Materials Project

K2AuPS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.46 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.54 Å. Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one P5+ atom. In the second S2- site, S2- is bonded to four K1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SK4P trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2AuS7 by Materials Project

KAuP2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.47–3.52 Å. Au3+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Au–S bond lengths. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.96–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Au3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗