Materials Data on TmScSi by Materials Project

Abstract

TmScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. There are one shorter (3.06 Å) and one longer (3.11 Å) Tm–Sc bond lengths. There are a spread of Tm–Si bond distances ranging from 2.80–3.24 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to six Sc and five Si atoms. There are two shorter (2.88 Å) and four longer (3.24 Å) Tm–Sc bond lengths. There are a spread of Tm–Si bond distances ranging from 2.79–3.18 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Tm–Sc bond lengths are 3.17 Å. There are a spread of Tm–Si bond distances ranging from 2.77–3.29 Å. In the fourth Tm site, Tm is bonded to seven Si atoms to form distorted corner-sharing TmSi7 pentagonal bipyramids. There are a spread of Tm–Si bond distances ranging from 2.96–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Tm and four Si atoms. There are a spread of Sc–Si bond distances ranging from 2.84–3.20 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to five Tm and two equivalent Si atoms. Both Sc–Si bond lengths are 3.18 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tm, two equivalent Sc, and one Si atom. The Si–Si bond length is 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms.