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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mo15Se19 sheets oriented in the (1, 0, 0) direction. there are eight inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.60 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.51–2.69 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.31–2.69 Å. In the fourth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the fifth Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.66 Å. In the sixth Mo+2.53+ site, Mo+2.53+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the seventh Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.33–2.73 Å. In the eighth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.66 Å) Mo–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+2.53+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mo+2.53+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one Mo+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.53+ site, Mo+2.53+ 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 2.55–2.64 Å. In the third Mo+2.53+ site, Mo+2.53+ 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 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ 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 2.55–2.72 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.61 Å. In the third Mo+2.53+ site, Mo+2.53+ 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 2.55–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.

36 MATERIALS SCIENCE↗