Materials Data on Ta2(SiMo)3 by Materials Project

Abstract

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.