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DOE OSTI2020

Materials Data on U(Mo3S4)2 by Materials Project

U(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (2.94 Å) U–S bond lengths. Mo2+ 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 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one U4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3S4 by Materials Project

Mo3S4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.67+ 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 2.43–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Mo+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Mo3S4)2 by Materials Project

Sr(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.86 Å) and six longer (3.17 Å) Sr–S bond lengths. Mo+2.33+ 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 2.40–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Mo3S4)2 by Materials Project

Sr(Mo3S4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.38–2.62 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.44–2.64 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.39–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ 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 Y(Mo3S4)2 by Materials Project

Y(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.71 Å) and six longer (3.00 Å) Y–S bond lengths. Mo+2.17+ 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 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Y3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(Mo3S4)2 by Materials Project

Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ 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 2.40–2.57 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.90 Å) and six longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Mo3S4)2 by Materials Project

In(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ 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 2.40–2.55 Å. In3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (3.16 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Mo3S4)2 by Materials Project

YbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.73 Å) and six longer (3.07 Å) Yb–S bond lengths. Mo+2.17+ 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 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(Mo3S4)2 by Materials Project

EuMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.81 Å) and six longer (3.11 Å) Eu–S bond lengths. Mo+2.33+ 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 2.41–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Eu2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Eu2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3S4)2 by Materials Project

BaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ba–S bond lengths. Mo+2.33+ 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 2.40–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(Mo3S4)2 by Materials Project

SnMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo2+ 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 2.40–2.57 Å. Sn4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.78 Å) and six longer (3.13 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3S4)2 by Materials Project

BaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.01–3.30 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.38–2.65 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.37–2.65 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.44–2.68 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Mo3S4)2 by Materials Project

CaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.11 Å) Ca–S bond lengths. Mo+2.33+ 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 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Mo3S4)2 by Materials Project

SmMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.77 Å) and six longer (3.01 Å) Sm–S bond lengths. Mo+2.17+ 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 2.41–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Sm3+ and three equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Mo3S4)2 by Materials Project

LuMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.64 Å) and six longer (2.98 Å) Lu–S bond lengths. Mo+2.17+ 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 2.42–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Lu3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Lu3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Mo3S4)2 by Materials Project

DyMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.71 Å) and six longer (3.00 Å) Dy–S bond lengths. Mo+2.17+ 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 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Dy3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Dy3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Mo3S4)2 by Materials Project

PrMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.83 Å) and six longer (3.06 Å) Pr–S bond lengths. Mo+2.17+ 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 2.41–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗