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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3GeS3 by Materials Project

K3GeS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.43 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–S bond distances ranging from 3.22–3.57 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.40 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All Ge–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge2S5 by Materials Project

K2Ge2S5 crystallizes in the monoclinic C2/c 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 3.22–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.62 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two K1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Ge4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4GeS4 by Materials Project

K4GeS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six KS6 octahedra, corners with three GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of K–S bond distances ranging from 3.21–3.42 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six equivalent KS6 octahedra, corners with three equivalent GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are three shorter (3.31 Å) and three longer (3.40 Å) K–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Ge–S bond lengths are 2.25 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve equivalent KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗