Materials Data on Sc3(ReSi2)2 by Materials Project

Abstract

Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.