Materials Data on Sc2B4Os5 by Materials Project
Sc2Os5B4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Os2- atoms. There are a spread of Sc–Os bond distances ranging from 2.68–2.76 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Os2- atoms. There are a spread of Sc–Os bond distances ranging from 2.68–2.76 Å. There are six inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to six B+1.50+ atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 6-coordinate geometry to six B+1.50+ atoms. There are a spread of Os–B bond distances ranging from 2.30–2.32 Å. In the third Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four Sc2+ and four B+1.50+ atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Os–B bond lengths. In the fourth Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four Sc2+ and four B+1.50+ atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Os–B bond lengths. In the fifth Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Sc2+ and four equivalent B+1.50+ atoms. All Os–B bond lengths are 2.23 Å. In the sixth Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Sc2+ and four equivalent B+1.50+ atoms. All Os–B bond lengths are 2.23 Å. There are four inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids. In the second B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids. In the third B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids. In the fourth B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids.