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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3AsS4 by Materials Project

K3AsS4 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 3.19–3.65 Å. In the second K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with five equivalent AsS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and an edgeedge with one AsS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.20–3.70 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with five equivalent KS7 pentagonal bipyramids and an edgeedge with one KS7 pentagonal bipyramid. There are a spread of As–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the third S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsS3 by Materials Project

K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsS4 by Materials Project

K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three 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 3.23–3.60 Å. In the second 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 3.19–3.58 Å. In the third 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 3.21–3.88 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom.

36 MATERIALS SCIENCE↗