Materials Data on DyScGe by Materials Project

Abstract

DyScGe is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.07 Å) and one longer (3.19 Å) Dy–Sc bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.87–3.29 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Sc and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.32 Å) Dy–Sc bond lengths. There are three shorter (2.88 Å) and two longer (3.23 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Dy–Sc bond lengths are 3.23 Å. There are a spread of Dy–Ge bond distances ranging from 2.82–3.34 Å. In the fourth Dy site, Dy is bonded to seven Ge atoms to form distorted corner-sharing DyGe7 pentagonal bipyramids. There are a spread of Dy–Ge bond distances ranging from 2.99–3.33 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Dy, two equivalent Sc, and four Ge atoms. There are one shorter (3.26 Å) and one longer (3.37 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.91–3.31 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to five Dy, four equivalent Sc, and four Ge atoms. There are two shorter (3.36 Å) and two longer (3.66 Å) Sc–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Dy, two equivalent Sc, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Dy and six Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms.