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At least 703 records · Page 39
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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 Na(Mo3Se4)2 by Materials Project

Na1Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.80 Å) and six longer (3.25 Å) Na–Se bond lengths. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and three equivalent Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Mo3Se4)2 by Materials Project

Nd(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.88 Å) and six longer (3.14 Å) Nd–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- 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 Y(Mo3Se4)2 by Materials Project

Y(Mo3Se4)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 Se2- atoms. There are two shorter (2.82 Å) and six longer (3.12 Å) Y–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Y3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- 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 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↗
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 Eu(Mo3Se4)2 by Materials Project

EuMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.94 Å) and six longer (3.19 Å) Eu–Se bond lengths. Mo+2.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Eu2+ and three equivalent Mo+2.33+ atoms. In the second Se2- site, Se2- 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 Tb(Mo3Se4)2 by Materials Project

Tb(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.83 Å) and six longer (3.11 Å) Tb–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tb3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(Mo3S4)2 by Materials Project

Nb(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.54 Å) and six longer (2.86 Å) Nb–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 trigonal bipyramids. 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 Nb2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nb2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Mo3S4)2 by Materials Project

TbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.73 Å) and six longer (3.00 Å) Tb–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 2.41–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tb3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Mo3Se4)2 by Materials Project

HoMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.81 Å) and six longer (3.10 Å) Ho–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ho3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ho3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np(Mo3Se4)2 by Materials Project

Np1.0Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Np3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.85 Å) and six longer (3.09 Å) Np–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Np3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Np3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Mo3Se4)2 by Materials Project

Sm(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.14 Å) Sm–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four equivalent Mo+2.17+ 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 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 Yb(Mo3Se4)2 by Materials Project

Yb(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.17 Å) Yb–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- 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 Tm(Mo3Se4)2 by Materials Project

Tm(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.78 Å) and six longer (3.08 Å) Tm–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tm3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- 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 Pr(Mo3Se4)2 by Materials Project

Pr(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.91 Å) and six longer (3.18 Å) Pr–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Pr3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗