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39 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag(Mo3Se4)2 by Materials Project

AgMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ 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 2.55–2.67 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.53 Å) and six longer (3.32 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.50+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Mo3Se4)2 by Materials Project

ErMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.80 Å) and six longer (3.10 Å) Er–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 Er3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- 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 La(Mo3Se4)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↗