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DOE OSTI2020

Materials Data on Cd(Mo3S4)2 by Materials Project

Cd1Mo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. 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 2.42–2.51 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are two shorter (2.46 Å) and six longer (3.25 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Er(Mo3S4)2 by Materials Project

ErMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.69 Å) and six longer (2.99 Å) Er–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 2.42–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Er3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd(Mo3S4)2 by Materials Project

NdMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.80 Å) and six longer (3.06 Å) Nd–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 2.41–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nd3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Bi(Mo3S4)2 by Materials Project

BiMo6S8 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 2.40–2.58 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.75 Å) and six longer (3.11 Å) Bi–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 Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho(Mo3S4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tm(Mo3S4)2 by Materials Project

TmMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.67 Å) and six longer (2.98 Å) Tm–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 2.42–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tm3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La(Mo3S4)2 by Materials Project

LaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ 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) La–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 2.41–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(Mo3S4)2 by Materials Project

CaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.12 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 2.41–2.61 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 2.44–2.61 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 2.40–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce(Mo3S4)2 by Materials Project

36 MATERIALS SCIENCE↗