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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga(MoSe2)4 by Materials Project

Ga(MoSe2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.76 Å) Mo–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent MoSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeGaMo3 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(MoSe2)4 by Materials Project

Ga(MoSe2)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six MoSe6 pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.47–2.76 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.79 Å) Mo–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve MoSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.45 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeGaMo3 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeGaMo3 tetrahedra.

36 MATERIALS SCIENCE↗