Materials Data on ScMnSi2 by Materials Project

Abstract

ScMnSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.88 Å. In the second Sc site, Sc is bonded to seven Si atoms to form a mixture of distorted corner and edge-sharing ScSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.48 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.48 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Si atom. The Si–Si bond length is 2.40 Å.