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DOE OSTI2020

Materials Data on K2MoS4 by Materials Project

K2MoS4 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 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.75 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo9S11 by Materials Project

K2Mo9S11 crystallizes in the trigonal R-3c 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 2.99–3.46 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo15S19 by Materials Project

K2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.79 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.64 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.41 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo6S7)2 by Materials Project

K(Mo6S7)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.38 Å) K–S bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.25+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(MoS)3 by Materials Project

K(MoS)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent S atoms. There are six shorter (3.48 Å) and three longer (3.52 Å) K–S bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. S is bonded in a 7-coordinate geometry to three equivalent K and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5(Mo6S7)4 by Materials Project

K5(Mo6S7)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four S2- atoms to form distorted KS4 tetrahedra that share corners with three equivalent MoS5 square pyramids. There are one shorter (2.95 Å) and three longer (3.05 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.35 Å) and three longer (3.64 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.46 Å. There are four inequivalent Mo+2.12+ sites. In the first Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form MoS5 square pyramids that share a cornercorner with one KS4 tetrahedra, corners with four equivalent MoS5 trigonal bipyramids, edges with two equivalent MoS5 square pyramids, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the second Mo+2.12+ site, Mo+2.12+ is bonded in a 5-coordinate geometry to one Mo+2.12+ and four S2- atoms. The Mo–Mo bond length is 2.21 Å. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the third Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.54 Å. In the fourth Mo+2.12+ site, Mo+2.12+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo+2.12+ atoms. In the third S2- site, S2- is bonded in a trigonal pyramidal geometry to one K1+ and three equivalent Mo+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(Mo6S7)8 by Materials Project

K9(Mo6S7)8 is alpha Pu-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine S atoms. There are a spread of K–S bond distances ranging from 3.51–3.76 Å. In the second K site, K is bonded in a 4-coordinate geometry to four S atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) K–S bond lengths. In the third K site, K is bonded in a distorted linear geometry to eight S atoms. There are a spread of K–S bond distances ranging from 2.88–3.77 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine S atoms. There are six shorter (3.38 Å) and three longer (3.53 Å) K–S bond lengths. In the fifth K site, K is bonded in a hexagonal planar geometry to six equivalent S atoms. All K–S bond lengths are 3.54 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.55 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.70 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.92 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.97 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.44–3.11 Å. In the seventh Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.47 Å. In the eighth Mo site, Mo is bonded to four S atoms to form distorted corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second S site, S is bonded in a 6-coordinate geometry to two K and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to two equivalent K and three Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the eighth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms. In the ninth S site, S is bonded in a 6-coordinate geometry to six Mo atoms. In the tenth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Mo atoms. In the eleventh S site, S is bonded in a 4-coordinate geometry to one K and three equivalent Mo atoms. In the twelfth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMo6S7 by Materials Project

KMo6S7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 3.05–3.40 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.81 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 3.09–3.78 Å. In the fourth 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 3.19–3.62 Å. There are twenty-four inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.38–2.79 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS4 trigonal pyramid and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.25–2.55 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.24–2.45 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.61 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.28–2.53 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form edge-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.68 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form distorted edge-sharing MoS4 tetrahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.42 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.99 Å. In the thirteenth Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. In the fourteenth Mo+2.17+ site, Mo+2.17+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.70 Å. In the fifteenth Mo+2.17+ site, Mo+2.17+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the sixteenth Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.93 Å. In the seventeenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.38–2.44 Å. In the eighteenth Mo+2.17+ site, Mo+2.17+ is bonded to four S2- atoms to form corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.31–2.44 Å. In the nineteenth Mo+2.17+ site, Mo+2.17+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.35–2.55 Å. In the twentieth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS4 trigonal pyramid and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.63 Å. In the twenty-first Mo+2.17+ site, Mo+2.17+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.45 Å. In the twenty-second Mo+2.17+ site, Mo+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.26–2.42 Å. In the twenty-third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS4 trigonal pyramid and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.31–2.55 Å. In the twenty-fourth Mo+2.17+ site, Mo+2.17+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.40–2.66 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and six Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and six Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the twenty-first S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and six Mo+2.17+ atoms. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Mo+2.17+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Mo+2.17+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo3S4)2 by Materials Project

K(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.87 Å) and six longer (3.28 Å) K–S bond lengths. Mo+2.50+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(MoS)3 by Materials Project

K(MoS)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three equivalent S atoms. All K–S bond lengths are 3.11 Å. Mo is bonded in a distorted see-saw-like geometry to four equivalent S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. S is bonded in a 5-coordinate geometry to one K and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(MoS)9 by Materials Project

K(MoS)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) K–S bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.55 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one K and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one K and four Mo atoms.

36 MATERIALS SCIENCE↗