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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si3Mo by Materials Project

MoSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to twelve equivalent Si+1.33- atoms to form a mixture of corner and face-sharing MoSi12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.81 Å) Mo–Si bond lengths. Si+1.33- is bonded in a 12-coordinate geometry to four equivalent Mo4+ and eight equivalent Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(Si3Mo)2 by Materials Project

Ti(MoSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.77 Å. Mo2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.75 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.79 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.77 Å.

36 MATERIALS SCIENCE↗