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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Mo15Se19 by Materials Project

Na3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.54 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Na–Se bond distances ranging from 2.74–3.08 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.65 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one NaSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Se bond distances ranging from 2.53–2.71 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–Se bond distances ranging from 2.51–2.70 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one NaSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Na1+ and four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and three Mo+2.33+ 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 Na2Mo15Se19 by Materials Project

Na2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (3.16 Å) and one longer (3.51 Å) Na–Se bond lengths. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ 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 2.56–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ 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 2.55–2.74 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to one Na1+ and three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to three Mo and nine Se atoms. All Na–Mo bond lengths are 3.66 Å. There are a spread of Na–Se bond distances ranging from 3.28–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo3Se4 by Materials Project

NaMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.74–3.60 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.58–2.76 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.52–2.82 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.56–2.80 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Na–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. Se is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗