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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In(MoSe)3 by Materials Project

In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.67 Å) and four longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.31 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the third Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Mo3Se4)2 by Materials Project

In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. 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. In3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.96 Å) and six longer (3.29 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Mo15Se19 by Materials Project

In2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.62 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In2+ is bonded to four Se2- atoms to form distorted InSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids. There are three shorter (3.20 Å) and one longer (3.48 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one In2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one In2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(MoSe)3 by Materials Project

In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.68 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.09 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗