Materials Data on Er3ReB7 by Materials Project

Abstract

Er3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.63–2.73 Å. In the second Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.63–3.35 Å. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.34 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Er3+ and three B+2.14- atoms. There is one shorter (1.84 Å) and two longer (2.00 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Er3+, two equivalent Re6+, and two equivalent B+2.14- atoms.