Materials Data on Sc3Si3Ru by Materials Project

Abstract

Sc3RuSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.95 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent RuSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent RuSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.87 Å. Ru3+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent RuSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Ru–Si bond distances ranging from 2.38–2.55 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Ru3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Ru3+, and two Si4- atoms. The Si–Si bond length is 2.44 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ru3+, and one Si4- atom.