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DOE OSTI2019

Materials Data on Ta2(SiMo)3 by Materials Project

Ta2(MoSi)3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta3+ is bonded to six Si4- atoms to form distorted TaSi6 pentagonal pyramids that share corners with six equivalent TaSi6 pentagonal pyramids, corners with nine equivalent MoSi6 pentagonal pyramids, corners with four equivalent MoSi4 tetrahedra, edges with three equivalent TaSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, faces with two equivalent TaSi6 pentagonal pyramids, and faces with five equivalent MoSi6 pentagonal pyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.87 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with six equivalent MoSi6 pentagonal pyramids, corners with nine equivalent TaSi6 pentagonal pyramids, corners with four equivalent MoSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, faces with two equivalent MoSi6 pentagonal pyramids, and faces with five equivalent TaSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.59–2.90 Å. In the second Mo2+ site, Mo2+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with eight equivalent TaSi6 pentagonal pyramids, corners with eight equivalent MoSi6 pentagonal pyramids, edges with four equivalent TaSi6 pentagonal pyramids, edges with four equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Mo–Si bond lengths are 2.61 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Ta3+, four equivalent Mo2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Ta3+ and six Mo2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TaSi4Mo by Materials Project

TaMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.78 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.76 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.61–2.78 Å. There are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.78 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.80 Å. In the third Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.80 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.81 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.78 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.83 Å.

36 MATERIALS SCIENCE↗