Materials Data on Dy5(SiB4)2 by Materials Project

Abstract

Dy5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine B and three equivalent Si atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.97 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing DySi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Dy–B bond lengths are 2.73 Å. All Dy–Si bond lengths are 2.91 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Dy and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Dy and three B atoms. The B–B bond length is 1.84 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Dy and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Dy and one Si atom. The Si–Si bond length is 2.35 Å.