Materials Data on LuSc3(MnSi)4 by Materials Project

Abstract

LuSc3(MnSi)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Lu–Si bond distances ranging from 2.84–2.87 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.84 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are two shorter (2.75 Å) and three longer (2.80 Å) Sc–Si bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Si atoms to form distorted corner-sharing MnSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.41–2.50 Å. In the second Mn site, Mn is bonded to four Si atoms to form distorted corner-sharing MnSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.42–2.56 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.62 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.43–2.62 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Lu, four Sc, and four Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Lu, three Sc, and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Lu, three Sc, and four Mn atoms.