Materials Data on Tb2Si5Os3 by Materials Project

Abstract

Tb2Os3Si5 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 1-coordinate geometry to four Os+0.67- and nine Si+0.80- atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Tb–Os bond lengths. There are a spread of Tb–Si bond distances ranging from 2.82–3.18 Å. There are two inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and six Si+0.80- atoms. There are a spread of Os–Si bond distances ranging from 2.46–2.49 Å. In the second Os+0.67- site, Os+0.67- is bonded in a 12-coordinate geometry to four equivalent Tb3+ and six Si+0.80- atoms. There are four shorter (2.42 Å) and two longer (2.63 Å) Os–Si bond lengths. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Os+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 7-coordinate geometry to three equivalent Tb3+, four Os+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.57 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Os+0.67-, and four Si+0.80- atoms. Both Si–Si bond lengths are 2.85 Å.