Materials Data on Sc3Si3Ni2 by Materials Project

Abstract

Sc3Ni2Si3 crystallizes in the orthorhombic Cmcm 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 in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.06 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with six equivalent ScSi5 trigonal bipyramids, corners with four equivalent NiSi4 trigonal pyramids, and edges with four equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.89 Å. Ni2+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi5 trigonal bipyramids, corners with three equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi5 trigonal bipyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc+2.67+, three equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.48 Å.