Materials Data on Er3B7W by Materials Project

Abstract

Er3WB7 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 2.64–2.72 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 2.63–3.34 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.37 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 (1.82 Å) and two longer (1.96 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 W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.95 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 W6+, and three B+2.14- atoms. There is one shorter (1.82 Å) and one longer (1.83 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 W6+, and two equivalent B+2.14- atoms.