Materials Data on Sc3Si3Mo2 by Materials Project

Abstract

Sc3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent ScSi6 octahedra, corners with five equivalent ScSi5 trigonal bipyramids, and faces with four equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Sc–Si bond distances ranging from 2.63–2.92 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form distorted ScSi6 octahedra that share corners with six equivalent ScSi6 octahedra, corners with four equivalent ScSi5 trigonal bipyramids, edges with three equivalent ScSi6 octahedra, faces with two equivalent ScSi6 octahedra, and faces with two equivalent ScSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Sc–Si bond distances ranging from 2.70–2.76 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.87 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.87 Å. In the third Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.85 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc+2.67+ and five Mo2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms.