Materials Data on ErB3Mo by Materials Project

Abstract

ErMoB3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Er–B bond distances ranging from 2.62–3.22 Å. Mo6+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.37 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Er3+, three equivalent Mo6+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Er3+, three equivalent Mo6+, and three B3- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Er3+, three equivalent Mo6+, and three B3- atoms. Both B–B bond lengths are 1.83 Å.